Crystallography Open Database

Information card for entry 1566840

Preview

Coordinates	1566840.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H23 N3
Calculated formula	C35 H23 N3
SMILES	n12c(nc(cc2c2ccccc2)C)c(c2cc3c(cccc3)cc2)c(c1c1ccc2c(c1)cccc2)C#N
Title of publication	Synthesis of Unsymmetrically Tetrasubstituted Pyrroles and Studies of AIEE in Pyrrolo[1,2-a]pyrimidine Derivatives
Authors of publication	Li, Taian; Chiou, Mong-Feng; Li, Yajun; Ye, Changqing; Su, Min; Xue, Mengyu; Yuan, Xiaobin; Wang, Chuanchuan; Wan, Wen-Ming; Li, Daliang; Bao, Hongli
Journal of publication	Chemical Science
Year of publication	2022
a	9.7978 ± 0.0012 Å
b	27.007 ± 0.002 Å
c	10.7502 ± 0.0014 Å
α	90°
β	116.236 ± 0.016°
γ	90°
Cell volume	2551.6 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1109
Residual factor for significantly intense reflections	0.0883
Weighted residual factors for significantly intense reflections	0.2547
Weighted residual factors for all reflections included in the refinement	0.2749
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274606 (current)	2022-04-21	cif/ Adding structures of 1566835, 1566836, 1566837, 1566838, 1566839, 1566840, 1566841, 1566842, 1566843 via cif-deposit CGI script.	1566840.cif