Crystallography Open Database

Information card for entry 7001943

7001942 << 7001943 >> 7001944

Preview

Coordinates	7001943.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 Cl4 N4 O Zr
Calculated formula	C46 H56 Cl4 N4 O Zr
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Zr](=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)(Cl)(Cl)Cl.C1CCCO1
Title of publication	Synthesis and structure of early transition metal NHC complexes
Authors of publication	Lorber, Christian; Vendier, Laure
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	35
Pages of publication	6972
a	11.5961 ± 0.0011 Å
b	12.8305 ± 0.0013 Å
c	16.8864 ± 0.0018 Å
α	80.854 ± 0.009°
β	72.645 ± 0.009°
γ	69.072 ± 0.009°
Cell volume	2236 ± 0.4 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.133
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.807
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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