Crystallography Open Database

Information card for entry 1540734

Preview

Coordinates	1540734.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 N4
Calculated formula	C54 H40 N4
SMILES	N(c1ccccc1)(c1ccccc1)c1ccc(n2c(c3ccccc3)cc3n(c(cc23)c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
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	10.5757 ± 0.0018 Å
b	13.339 ± 0.002 Å
c	15.978 ± 0.003 Å
α	97.35 ± 0.014°
β	106.509 ± 0.015°
γ	107.809 ± 0.016°
Cell volume	1999.7 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2052
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2282
Weighted residual factors for all reflections included in the refinement	0.3529
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175767 (current)	2016-02-04	cif/ Updating files of 1540732, 1540733, 1540734 Original log message: Adding full bibliography for 1540732--1540734.cif.	1540734.cif
171808	2016-01-01	cif/ Adding structures of 1540734 via cif-deposit CGI script.	1540734.cif