Crystallography Open Database

Information card for entry 2241917

2241916 << 2241917 >> 2241918

Preview

Coordinates	2241917.cif
Structure factors	2241917.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Aquatris{μ-<i>N</i>-[bis(diethylamino)phosphoryl]-2,2,2-trichloroacetamidato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>}calciumsodium
Formula	C30 H62 Ca Cl9 N9 Na O7 P3
Calculated formula	C30 H62 Ca Cl9 N9 Na O7 P3
SMILES	[Ca]12345[O]=P(N(CC)CC)(N(CC)CC)N=C([O]1[Na]([O]3C(=NP(=[O]2)(N(CC)CC)N(CC)CC)C(Cl)(Cl)Cl)([O]5C(=NP(=[O]4)(N(CC)CC)N(CC)CC)C(Cl)(Cl)Cl)[OH2])C(Cl)(Cl)Cl
Title of publication	Crystal structure of aquatris{μ-<i>N</i>-[bis(diethylamino)phosphoryl]-2,2,2-trichloroacetamidato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>}calciumsodium
Authors of publication	Shatrava, Iuliia; Gubina, Kateryna; Ovchynnikov, Vladimir; Dyakonenko, Viktoriya; Amirkhanov, Vladimir
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1683 - 1686
a	13.4014 ± 0.0005 Å
b	21.8127 ± 0.001 Å
c	18.2427 ± 0.0006 Å
α	90°
β	100.539 ± 0.004°
γ	90°
Cell volume	5242.8 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
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	0.118
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
187745 (current)	2016-11-02	cif/ hkl/ Adding structures of 2241917 via cif-deposit CGI script.	2241917.cif 2241917.hkl