Crystallography Open Database

Information card for entry 1540733

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Structure parameters

Formula	C61 H48 N4
Calculated formula	C61 H48 N4
SMILES	n1(c2cc(n(c2cc1c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1)c1ccccc1.c1ccccc1C
Title of publication	Pyrrolo-[3,2-b]pyrroles for Photochromic Analysis of Halocarbons.
Authors of publication	Wu, Jia-Ying; Yu, Cheng-Han; Wen, Jung-Jung; Chang, Chiou-Ling; Leung, Man-Kit
Journal of publication	Analytical chemistry
Year of publication	2016
Journal volume	88
Journal issue	2
Pages of publication	1195 - 1201
a	14.2789 ± 0.0013 Å
b	8.5519 ± 0.001 Å
c	36.498 ± 0.003 Å
α	90°
β	90.697 ± 0.01°
γ	90°
Cell volume	4456.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2733
Residual factor for significantly intense reflections	0.0951
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.2248
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540733.cif
175767	2016-02-04	cif/ Updating files of 1540732, 1540733, 1540734 Original log message: Adding full bibliography for 1540732--1540734.cif.	1540733.cif
171807	2016-01-01	cif/ Adding structures of 1540733 via cif-deposit CGI script.	1540733.cif