Crystallography Open Database

Information card for entry 7044962

Preview

Coordinates	7044962.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H54 B N3 Ni O P
Calculated formula	C45 H54 B N3 Ni O P
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	14.212 ± 0.0004 Å
b	16.565 ± 0.0004 Å
c	18.0386 ± 0.0006 Å
α	90°
β	108.838 ± 0.003°
γ	90°
Cell volume	4019.2 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1267
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7044962.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.	7044962.cif