Crystallography Open Database

Information card for entry 7113548

Preview

Coordinates	7113548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H26 N4 Ni
Calculated formula	C48 H26 N4 Ni
SMILES	[Ni]123n4c5C(=c6ccc(c7c8c9c%10c(c(c%11ccc(=C(c4cc5)c4ccccc4)[n]1%11)c1ccccc1c%10ccc9c1ccccc71)n28)[n]36)c1ccccc1
Title of publication	Accelerated Bergman cyclization of porphyrinic-enediynes
Authors of publication	Nath, Mahendra; Huffman, John C.; Zaleski, Jeffrey M.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	7
Pages of publication	858 - 859
a	7.3141 ± 0.0009 Å
b	21.308 ± 0.003 Å
c	20.088 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3130.7 ± 0.7 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7104047
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210836 (current)	2018-09-11	cif/7/ Updating bibliography in entries 7104045-7104050, 7113546-7113551. Marking entries 7113546-7113551 as duplicates of entries 7104045-7104050.	7113548.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113548.cif
115124	2014-06-02	cif/ Adding structures of 7113546, 7113547, 7113548, 7113549, 7113550, 7113551 via cif-deposit CGI script.	7113548.cif