Crystallography Open Database

Information card for entry 7242792

Preview

Coordinates	7242792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H128 Co14 N24 O37 S12
Calculated formula	C76 H128 Co14 N24 O37 S12
Title of publication	How to identify a smoker: a salient crystallographic approach to detect thiocyanate content
Authors of publication	Iman, Khushboo; Ahamad, M. Naqi; Monika,; Ansari, Azaj; Saleh, Hatem A. M.; Khan, M. Shahnawaz; Ahmad, Musheer; Haque, Rosenani A.; Shahid, M.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	28
Pages of publication	16881 - 16891
a	12.3559 ± 0.0008 Å
b	12.4348 ± 0.0008 Å
c	20.8341 ± 0.0013 Å
α	82.586 ± 0.002°
β	81.206 ± 0.002°
γ	68.792 ± 0.002°
Cell volume	2939.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.211
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.0464
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
265054 (current)	2021-05-08	cif/ Adding structures of 7242791, 7242792, 7242793 via cif-deposit CGI script.	7242792.cif