Crystallography Open Database

Information card for entry 1540732

Preview

Coordinates	1540732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 N2
Calculated formula	C30 H22 N2
SMILES	n1(c(c2ccccc2)cc2n(c(cc12)c1ccccc1)c1ccccc1)c1ccccc1
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	6.1843 ± 0.0015 Å
b	7.4512 ± 0.0013 Å
c	11.96 ± 0.002 Å
α	95.69 ± 0.015°
β	95.67 ± 0.018°
γ	100.847 ± 0.018°
Cell volume	534.7 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.1229
Residual factor for significantly intense reflections	0.0798
Weighted residual factors for significantly intense reflections	0.2003
Weighted residual factors for all reflections included in the refinement	0.234
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	1540732.cif
171806	2016-01-01	cif/ Adding structures of 1540732 via cif-deposit CGI script.	1540732.cif