Crystallography Open Database

Information card for entry 7247665

Preview

Coordinates	7247665.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tin(IV) dodecanethiolate
Formula	C48 H100 S4 Sn
Calculated formula	C48 H100 S4 Sn
Title of publication	Long-chain tin(iv) alkanethiolates (Sn(SCnH2n+1)4, n ≥ 12) with the coexistence of trans and gauche S–C bonds: a class of lamellar van der Waals molecular crystals
Authors of publication	Wang, Tingting; Wan, Yixin; Yu, Nan; Gu, Kewei; Lu, Zhiwei; Wang, Junli
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	41
Pages of publication	5782 - 5786
a	71.41 ± 0.1 Å
b	8.12 ± 0.011 Å
c	9.297 ± 0.014 Å
α	90°
β	91.38 ± 0.04°
γ	90°
Cell volume	5389 ± 13 Å³
Cell temperature	160.15 K
Ambient diffraction temperature	160.15 K
Number of distinct elements	4
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	0.2569
Residual factor for significantly intense reflections	0.2477
Weighted residual factors for significantly intense reflections	0.5687
Weighted residual factors for all reflections included in the refinement	0.5722
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287254 (current)	2023-11-04	cif/ Adding structures of 7247665, 7247666, 7247667 via cif-deposit CGI script.	7247665.cif