Crystallography Open Database

Information card for entry 4035876

Preview

Coordinates	4035876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H21 N9 O3 S2
Calculated formula	C31 H21 N9 O3 S2
SMILES	S1c2ccc(cc2)Cc2ccc(Sc3nnc(Oc4ccc(N(C(=O)C)c5ccc(Oc6nnc1nn6)cc5)cc4)nn3)cc2
Title of publication	Synthesis, Structure, and Properties of Corona[6]arenes and Their Assembly with Anions in the Crystalline State.
Authors of publication	Zhao, Meng-Yao; Wang, De-Xian; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1502 - 1509
a	10.4612 ± 0.0005 Å
b	11.1373 ± 0.0004 Å
c	13.829 ± 0.0005 Å
α	96.925 ± 0.003°
β	112.16 ± 0.004°
γ	98.871 ± 0.003°
Cell volume	1445.95 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1175
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
227284 (current)	2019-11-11	cif/ Adding structures of 4035876 via cif-deposit CGI script.	4035876.cif