Crystallography Open Database

Information card for entry 7705109

Preview

Coordinates	7705109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H40 N2 S
Calculated formula	C29 H40 N2 S
SMILES	S=C1N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Straightforward access to chalcogenoureas derived from N-heterocyclic carbenes and their coordination chemistry.
Authors of publication	Saab, Marina; Nelson, David J.; Tzouras, Nikolaos V.; A C A Bayrakdar, Tahani; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	34
Pages of publication	12068 - 12081
a	12.1573 ± 0.0003 Å
b	16.6275 ± 0.0004 Å
c	13.0547 ± 0.0004 Å
α	90°
β	100.079 ± 0.003°
γ	90°
Cell volume	2598.22 ± 0.12 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256109 (current)	2020-09-06	cif/ Updating files of 7705109, 7705110, 7705111, 7705112, 7705113, 7705114, 7705115, 7705116, 7705117, 7705118, 7705119 Original log message: Adding full bibliography for 7705109--7705119.cif.	7705109.cif
255248	2020-08-12	cif/ Adding structures of 7705109, 7705110, 7705111, 7705112, 7705113, 7705114, 7705115, 7705116, 7705117, 7705118, 7705119 via cif-deposit CGI script.	7705109.cif