Crystallography Open Database

Information card for entry 7220991

7220990 << 7220991 >> 7220992

Preview

Coordinates	7220991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.5 H40 Cl2 N2 Zr
Calculated formula	C26 H36 Cl2 N2 Zr
SMILES	[Zr]12345(Cl)(Cl)([N](Cc6c(N1)cccc6)(C)C)[c]1([c]5([c]3([c]4([c]21C)C)C)C)C.c1cc(ccc1)C
Title of publication	Mixed Amido-cyclopentadienyl Group 4 Metal Complexes
Authors of publication	Havlik, Ales; Lamač, Martin; Pinkas, Jiri; Růžička, Aleš; Horacek, Michal
Journal of publication	RSC Adv.
Year of publication	2015
a	9.095 ± 0.0004 Å
b	9.842 ± 0.0005 Å
c	16.5011 ± 0.0016 Å
α	102.455 ± 0.005°
β	96.228 ± 0.005°
γ	91.467 ± 0.004°
Cell volume	1431.96 ± 0.17 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.0702
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7220991.cif
139946	2015-07-03	cif/ Adding structures of 7220986, 7220987, 7220988, 7220989, 7220990, 7220991, 7220992, 7220993, 7220994, 7220995, 7220996, 7220997, 7220998, 7220999, 7221000 via cif-deposit CGI script.	7220991.cif