Crystallography Open Database

Information card for entry 2243867

Preview

Coordinates	2243867.cif
Structure factors	2243867.hkl
Original IUCr paper	HTML

Structure parameters

Common name	Diaquatetranitratobis(octaethyl pyrophosphoramide)dicalcium(II)
Chemical name	Di-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;<i>O</i>:<i>O</i>,<i>O</i>'-bis(μ-octaethyl pyrophosphoramide-κ^2^<i>O</i>:<i>O</i>')bis[aquabis(nitrato-κ^2^<i>O</i>,<i>O</i>')calcium(II)]
Formula	C32 H84 Ca2 N12 O20 P4
Calculated formula	C32 H84 Ca2 N12 O20 P4
SMILES	[Ca]12345([O]6N(=[O][Ca]76([O]=P(OP(=[O]1)(N(CC)CC)N(CC)CC)(N(CC)CC)N(CC)CC)([O]4N(=O)=[O]5)([O]=P(OP(=[O]3)(N(CC)CC)N(CC)CC)(N(CC)CC)N(CC)CC)([OH2])[O]=N([O]7)=O)=O)([OH2])[O]=N(=O)[O]2
Title of publication	Di-μ-nitrato-bis(μ-octaethyl pyrophosphoramide)bis[aquadinitratocalcium(II)]
Authors of publication	Micallef, Duncan; Baisch, Ulrich
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	8
Pages of publication	795 - 798
a	10.6249 ± 0.0007 Å
b	15.5774 ± 0.0012 Å
c	17.0925 ± 0.001 Å
α	90°
β	96.707 ± 0.005°
γ	90°
Cell volume	2809.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267524 (current)	2021-07-14	cif/ hkl/ Adding structures of 2243867 via cif-deposit CGI script.	2243867.cif 2243867.hkl