Crystallography Open Database

Information card for entry 4074559

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Coordinates	4074559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H103 N4 Ni2
Calculated formula	C77 H103 N4 Ni2
SMILES	c1(c(cccc1C(C)C)C(C)C)[N]1=C(C)C=C(N([Ni]231[cH]1[cH]42[cH]2[cH]([cH]31)[Ni]142N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C.c1ccccc1C.c1ccccc1C
Title of publication	Mono- and Bimetallic (NacNac)Ni Cyclopentadienyl Complexes†
Authors of publication	Bai, Guangcai; Wei, Pingrong; Das, Anjan; Stephan, Douglas W.
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	25
Pages of publication	5870
a	26.558 ± 0.003 Å
b	13.5604 ± 0.0014 Å
c	20.873 ± 0.002 Å
α	90°
β	109.646 ± 0.002°
γ	90°
Cell volume	7079.6 ± 1.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1757
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2219
Weighted residual factors for all reflections included in the refinement	0.2955
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178634 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/45.	4074559.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4074559.cif
48447	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4074559 via cif-deposit CGI script.	4074559.cif