Crystallography Open Database

Information card for entry 2004717

2004716 << 2004717 >> 2004718

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Coordinates	2004717.cif
Original IUCr paper	HTML

Structure parameters

Formula	C20 H24 Ca N4 O18
Calculated formula	C20 H22 Ca N4 O18
Title of publication	Dimeric Aqua(3,5-dinitrobenzoato)(triethylene glycol)calcium(II) 3,5-Dinitrobenzoate Hydrate
Journal of publication	Acta Crystallographica C
Year of publication	1996
Journal volume	52
Pages of publication	786 - 789
a	13.939 ± 0.007 Å
b	12.21 ± 0.008 Å
c	9.298 ± 0.003 Å
α	106.62 ± 0.03°
β	88.96 ± 0.02°
γ	114.32 ± 0.05°
Cell volume	1372.8 ± 1.4 Å³
Cell temperature	298 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 significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.058
Goodness-of-fit parameter for significantly intense reflections	1.174
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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