Crystallography Open Database

Information card for entry 7708901

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Coordinates	7708901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H79 Cu N2 O5 S
Calculated formula	C83 H79 Cu N2 O5 S
Title of publication	Straightforward synthesis of [Cu(NHC)(alkynyl)] and [Cu(NHC)(thiolato)] complexes (NHC = N-heterocyclic carbene).
Authors of publication	Ibni Hashim, Ishfaq; Scattolin, Thomas; Tzouras, Nikolaos V.; Bourda, Laurens; Van Hecke, Kristof; Ritacco, Ida; Caporaso, Lucia; Cavallo, Luigi; Nolan, Steven P.; Cazin, Catherine S. J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	51
Journal issue	1
Pages of publication	231 - 240
a	10.9457 ± 0.0001 Å
b	26.9367 ± 0.0002 Å
c	22.48 ± 0.0002 Å
α	90°
β	99.819 ± 0.001°
γ	90°
Cell volume	6530.94 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0741
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
272660 (current)	2022-02-04	cif/ Updating files of 7708897, 7708898, 7708899, 7708900, 7708901, 7708902, 7708903, 7708904 Original log message: Adding full bibliography for 7708897--7708904.cif.	7708901.cif
270818	2021-11-23	cif/ Adding structures of 7708897, 7708898, 7708899, 7708900, 7708901, 7708902, 7708903, 7708904 via cif-deposit CGI script.	7708901.cif