Crystallography Open Database

Information card for entry 8100474

Preview

Coordinates	8100474.cif

Structure parameters

Formula	C41 H33 N O6
Calculated formula	C41 H33 N O6
SMILES	n1(c(c2c(c1c1ccccc1)C1c3c(C2c2ccccc12)cccc3)c1ccccc1)c1cc(cc(c1)C(=O)O)C(=O)O.O.O=C(C)C
Title of publication	Crystal structure of N-(3,5-benzenedicarboxy)-2,5-phenyl-3,4-(9,10- dihydroanthracen-diyl)-pyrrole — acetone — hydrate (1:1:1), C~38~H~25~NO~4~ · C~3~H~6~O · H~2~O
Authors of publication	Uytterhoeven, Koen; Van Meervelt, Luc; Smet, Mario; Dehaen, Wim
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2003
Journal volume	218
Journal issue	4
Pages of publication	485 - 487
a	9.61 ± 0.003 Å
b	12.877 ± 0.003 Å
c	15.138 ± 0.004 Å
α	109.29 ± 0.02°
β	105.16 ± 0.02°
γ	94.24 ± 0.02°
Cell volume	1680 ± 0.9 Å³
Cell temperature	289 ± 2 K
Ambient diffraction temperature	289 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277875 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	8100474.cif
106802	2014-03-17	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100474.cif
100883	2014-02-08	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume numbers, changing journal name to a more informative one.	8100474.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100474.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100474.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	8100474.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100474.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100474.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100474.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100474.cif