Crystallography Open Database

Information card for entry 4088445

Preview

Coordinates	4088445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H65 N2 Ni
Calculated formula	C56 H65 N2 Ni
Title of publication	Accessing the CpArNi(I) Synthon: Reactions with N-Heterocyclic Carbenes, TEMPO, Sulfur, and Selenium
Authors of publication	Chakraborty, Uttam; Urban, Franziska; Mühldorf, Bernd; Rebreyend, Christophe; de Bruin, Bas; van Velzen, Niels; Harder, Sjoerd; Wolf, Robert
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1624
a	27.7545 ± 0.0003 Å
b	11.82467 ± 0.00014 Å
c	27.9694 ± 0.0003 Å
α	90°
β	95.0662 ± 0.0011°
γ	90°
Cell volume	9143.36 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0595
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
237577 (current)	2019-11-24	cif/ Adding structures of 4088445 via cif-deposit CGI script.	4088445.cif