Crystallography Open Database

Information card for entry 7044963

Preview

Coordinates	7044963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 F6 N2 Ni O2 P2
Calculated formula	C45 H51 F6 N2 Ni O2 P2
Title of publication	Mono- and dinuclear Ni(i) products formed upon bromide abstraction from the Ni(i) ring-expanded NHC complex [Ni(6-Mes)(PPh<sub>3</sub>)Br].
Authors of publication	Blackaby, William J. M.; Sabater, Sara; Poulten, Rebecca C.; Page, Michael J.; Folli, Andrea; Krewald, Vera; Mahon, Mary F.; Murphy, Damien M.; Richards, Emma; Whittlesey, Michael K.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	3
Pages of publication	769 - 782
a	14.308 ± 0.0003 Å
b	16.491 ± 0.0003 Å
c	18.85 ± 0.0004 Å
α	90°
β	95.145 ± 0.001°
γ	90°
Cell volume	4429.8 ± 0.15 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
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	0.0555
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
230072 (current)	2019-11-17	cif/ Updating files of 7044955, 7044956, 7044957, 7044958, 7044959, 7044960, 7044961, 7044962, 7044963, 7044964, 7044965 Original log message: Adding full bibliography for 7044955--7044965.cif.	7044963.cif
204015	2017-12-06	cif/ Adding structures of 7044955, 7044956, 7044957, 7044958, 7044959, 7044960, 7044961, 7044962, 7044963, 7044964, 7044965 via cif-deposit CGI script.	7044963.cif