Crystallography Open Database

Information card for entry 4116508

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Structure parameters

Common name	o-Cl-HABI
Formula	C42 H28 Cl2 N4
Calculated formula	C42 H28 Cl2 N4
SMILES	Clc1c(c2nc(c(n2C2(N=C(C(=N2)c2ccccc2)c2ccccc2)c2c(Cl)cccc2)c2ccccc2)c2ccccc2)cccc1
Title of publication	The First in Situ Direct Observation of the Light-Induced Radical Pair from a Hexaarylbiimidazolyl Derivative by X-ray Crystallography
Authors of publication	Masaki Kawano; Tomokatsu Sano; Jiro Abe; Yuji Ohashi
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	8106 - 8107
a	16.7314 ± 0.0002 Å
b	17.3877 ± 0.0003 Å
c	46.0307 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	13391.3 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
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	0.0622
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4116508.cif
178936	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 4/11/65.	4116508.cif
72627	2013-01-23	cif/ Adding structures of 4116508 via cif-deposit CGI script.	4116508.cif