Crystallography Open Database

Information card for entry 7705116

Preview

Coordinates	7705116.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H40 N2 Se
Calculated formula	C29 H40 N2 Se
SMILES	[Se]=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	12.0893 ± 0.0005 Å
b	16.9648 ± 0.0008 Å
c	13.0385 ± 0.0005 Å
α	90°
β	100.14 ± 0.004°
γ	90°
Cell volume	2632.3 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0753
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	7705116.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.	7705116.cif