Crystallography Open Database

Information card for entry 7242889

Preview

Coordinates	7242889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Br2 N4 S2
Calculated formula	C27 H18 Br2 N4 S2
SMILES	Brc1ccc(cc1)C1=NN(c2ccccc2)C2(N(c3ccccc3)N=C(c3ccc(Br)cc3)S2)S1
Title of publication	Synthesis of spiro[4.4]thiadiazole derivatives via double 1,3-dipolar cycloaddition of hydrazonyl chlorides with carbon disulfide
Authors of publication	Wang, Kai-Kai; Li, Yan-Li; Guo, Dong-Guang; Pan, Peng-Tao; Sun, Aili; Chen, Rongxiang
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	30
Pages of publication	18404 - 18407
a	7.8533 ± 0.001 Å
b	11.2055 ± 0.0014 Å
c	14.9614 ± 0.0018 Å
α	109.965 ± 0.002°
β	95.868 ± 0.002°
γ	95.134 ± 0.002°
Cell volume	1220.1 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0518
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0924
Goodness-of-fit parameter for all reflections included in the refinement	0.947
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
265451 (current)	2021-05-22	cif/ Adding structures of 7242889 via cif-deposit CGI script.	7242889.cif