Crystallography Open Database

Information card for entry 4331532

Preview

Coordinates	4331532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 F6 N O2 P V
Calculated formula	C16 H22 F6 N O2 P V
SMILES	[V]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)([cH]1[cH]5[cH]6[cH]7[cH]81)[NH2][C@H](C(=O)O9)[C@@H](C)CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Investigation of Vanadocene(IV) α-Amino Acid Complexes: Synthesis, Structure, and Behavior in Physiological Solutions, Human Plasma, and Blood
Authors of publication	Vinklárek, Jaromír; Paláčková, Hana; Honzíček, Jan; Holubová, Jana; Holčapek, Michal; Císařová, Ivana
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	5
Pages of publication	2156 - 2162
a	6.275 ± 0.0001 Å
b	15.88 ± 0.0004 Å
c	9.894 ± 0.0003 Å
α	90°
β	105.768 ± 0.0016°
γ	90°
Cell volume	948.81 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.157
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331532.cif
97688	2014-01-29	cif/ Adding structures of 4331532 via cif-deposit CGI script.	4331532.cif