Crystallography Open Database

Information card for entry 4322203

Preview

Coordinates	4322203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H74 N6 O Zr
Calculated formula	C65 H62 N6 O Zr
SMILES	[Zr]1234(OC(=NC(C)(C)C)N4c4c(cccc4C(C)C)C(C)C)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)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	13.5421 ± 0.001 Å
b	15.4623 ± 0.0011 Å
c	16.7239 ± 0.0012 Å
α	98.0192 ± 0.0014°
β	100.834 ± 0.0014°
γ	113.989 ± 0.0011°
Cell volume	3050 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0954
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322203.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322203.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322203.cif
20464	2011-06-09	../uploads/cif-deposit/cod/cif Adding structures of 4322203 via cif-deposit CGI script.	4322203.cif