Theoretical Crystallography Open Database

Information card for entry 20000412

20000411 << 20000412 >> 20000413

Preview

Coordinates	20000412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 N O2
Calculated formula	C8 H9 N O2
Title of publication	Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?
Authors of publication	Neumann, Marcus Aurelius; Perrin, Marc-Antoine
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2475
a	14.933845 Å
b	8.533855 Å
c	12.297008 Å
α	90°
β	71.043°
γ	90°
Cell volume	1482.17 Å³
Number of distinct elements	4
Hermann-Mauguin symmetry space group	P 1 21/c 1
Hall symmetry space group	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
310 (current)	2015-10-02	cif/20/00/02/ Adding lattice energies, given in the file "ranking_results.txt" of the supplementary material. Using 20 as atom number in formula: paste <(grep -il b909819d 0?/.cif) \ <(grep -P '^\s+\d' ranking_results.txt \| awk '{print $4}') \ \| while read line; \ do echo $line \ \| perl -e 'while (<>) { my( $f, $v ) = split; \ open( my $inp, ">>", $f ); \ print $inp "_dft_lattice_energy " . $v 4.2 * 20 . "\n"; \ close( $inp ) }'; \ done	20000412.cif
304	2015-09-30	cif/ Adding structures of 20000226, 20000227, 20000228, 20000229, 20000230, 20000231, 20000232, 20000233, 20000234, 20000235, 20000236, 20000237, 20000238, 20000239, 20000240, 20000241, 20000242, 20000243, 20000244, 20000245, 20000246, 20000247, 20000248, 20000249, 20000250, 20000251, 20000252, 20000253, 20000254, 20000255, 20000256, 20000257, 20000258, 20000259, 20000260, 20000261, 20000262, 20000263, 20000264, 20000265, 20000266, 20000267, 20000268, 20000269, 20000270, 20000271, 20000272, 20000273, 20000274, 20000275, 20000276, 20000277, 20000278, 20000279, 20000280, 20000281, 20000282, 20000283, 20000284, 20000285, 20000286, 20000287, 20000288, 20000289, 20000290, 20000291, 20000292, 20000293, 20000294, 20000295, 20000296, 20000297, 20000298, 20000299, 20000300, 20000301, 20000302, 20000303, 20000304, 20000305, 20000306, 20000307, 20000308, 20000309, 20000310, 20000311, 20000312, 20000313, 20000314, 20000315, 20000316, 20000317, 20000318, 20000319, 20000320, 20000321, 20000322, 20000323, 20000324, 20000325, 20000326, 20000327, 20000328, 20000329, 20000330, 20000331, 20000332, 20000333, 20000334, 20000335, 20000336, 20000337, 20000338, 20000339, 20000340, 20000341, 20000342, 20000343, 20000344, 20000345, 20000346, 20000347, 20000348, 20000349, 20000350, 20000351, 20000352, 20000353, 20000354, 20000355, 20000356, 20000357, 20000358, 20000359, 20000360, 20000361, 20000362, 20000363, 20000364, 20000365, 20000366, 20000367, 20000368, 20000369, 20000370, 20000371, 20000372, 20000373, 20000374, 20000375, 20000376, 20000377, 20000378, 20000379, 20000380, 20000381, 20000382, 20000383, 20000384, 20000385, 20000386, 20000387, 20000388, 20000389, 20000390, 20000391, 20000392, 20000393, 20000394, 20000395, 20000396, 20000397, 20000398, 20000399, 20000400, 20000401, 20000402, 20000403, 20000404, 20000405, 20000406, 20000407, 20000408, 20000409, 20000410, 20000411, 20000412, 20000413, 20000414, 20000415, 20000416, 20000417, 20000418 via cif-deposit CGI script.	20000412.cif