Crystallography Open Database

Information card for entry 1555429

Preview

Coordinates	1555429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H54 N4
Calculated formula	C82 H54 N4
SMILES	c1ccccc1C(=C(c1ccccc1)c1ccccc1)c1ccc(cc1)c1n(c2ccccc2)c2c(n1)c1cccc3c4n(c(nc4c4cccc2c4c13)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1
Title of publication	Isomers of Pyrene-Imidazole Compounds: Synthesis and Configuration Effect on Optical Properties.
Authors of publication	Liu, Yulong; Shan, Tong; Yao, Liang; Bai, Qing; Guo, Yachen; Li, Jinyu; Han, Xiao; Li, Weijun; Wang, Zhiming; Yang, Bing; Lu, Ping; Ma, Yuguang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6138 - 6141
a	10.1789 ± 0.0004 Å
b	11.9937 ± 0.0005 Å
c	13.2135 ± 0.0005 Å
α	108.6 ± 0.001°
β	95.189 ± 0.001°
γ	102.354 ± 0.001°
Cell volume	1471.38 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0723
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1244
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
238658 (current)	2019-11-24	cif/ Adding structures of 1555429 via cif-deposit CGI script.	1555429.cif