Crystallography Open Database

Information card for entry 1566835

Preview

Coordinates	1566835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N3
Calculated formula	C18 H15 N3
SMILES	[nH]1c(c2ccccc2)c(c(c1N)c1ccc(cc1)C)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	13.5606 ± 0.0015 Å
b	14.1429 ± 0.0016 Å
c	7.6056 ± 0.0007 Å
α	90°
β	93.62 ± 0.009°
γ	90°
Cell volume	1455.7 ± 0.3 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	0.0671
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1241
Weighted residual factors for all reflections included in the refinement	0.1545
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	1566835.cif