Crystallography Open Database

Information card for entry 4322205

Preview

Coordinates	4322205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H75 Hf N7
Calculated formula	C67 H67 Hf N7
SMILES	[Hf]1234([n]5c6=C(c7n3c(C(=c3[n]2c(C(=c2n1c(=C(c5cc6)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc7)c1ccc(cc1)C)N(C(=NC(C)C)N4C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Synthesis, Structure, and Reactivity of Zirconium and Hafnium Imido Metalloporphyrins
Authors of publication	Joseph L. Thorman; Ilia A. Guzei; Victor G. Young; L. Keith Woo
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3814 - 3824
a	14.8756 ± 0.0008 Å
b	16.7514 ± 0.0009 Å
c	26.1874 ± 0.0015 Å
α	90°
β	91.796 ± 0.001°
γ	90°
Cell volume	6522.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0401
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.085
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179325 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/22.	4322205.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322205.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322205.cif
20466	2011-06-09	../uploads/cif-deposit/cod/cif Adding structures of 4322205 via cif-deposit CGI script.	4322205.cif