Crystallography Open Database

Information card for entry 7220999

7220998 << 7220999 >> 7221000

Preview

Coordinates	7220999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Cl Hf N3
Calculated formula	C27 H38 Cl Hf N3
SMILES	[Hf]12345(Cl)([cH]6[c]1([c]4([c]2([c]56C)C)C)C)([N](C)(Cc1ccccc31)C)Nc1c(cccc1)CN(C)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	10.7501 ± 0.0007 Å
b	9.063 ± 0.0006 Å
c	27.246 ± 0.002 Å
α	90°
β	102.57 ± 0.006°
γ	90°
Cell volume	2590.9 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
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	0.0571
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0648
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220999.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.	7220999.cif