Crystallography Open Database

Information card for entry 4114161

Preview

Coordinates	4114161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H24 Br2 N4 Ni
Calculated formula	C48 H24 Br2 N4 Ni
SMILES	[Ni]123n4c5c6c7c4c4c8ccc(=C(c9ccc(n29)C(=c2ccc([n]32)c5c2ccccc2c6c(c(c7c2ccccc42)Br)Br)c2ccccc2)c2ccccc2)[n]18
Title of publication	Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic Contributions to Bergman Cycloaromatization
Authors of publication	Mahendra Nath; John C. Huffman; Jeffrey M. Zaleski
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11484 - 11485
a	26.8378 ± 0.0015 Å
b	7.2109 ± 0.0004 Å
c	34.9225 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6758.4 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	0.792
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178912 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41.	4114161.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114161.cif
67444	2012-09-26	cif/ Adding structures of 4114161 via cif-deposit CGI script.	4114161.cif