Crystallography Open Database

Information card for entry 4115145

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Coordinates	4115145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl3 N3
Calculated formula	C6 H14 Cl3 N3
Title of publication	New Molecular Perovskites: Cubic C4N2H12.NH4Cl3.H2O and 2-H Hexagonal C6N2H14.NH4Cl3
Authors of publication	Colin A. Bremner; Michael Simpson; William T. A. Harrison
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	10960 - 10961
a	16.1616 ± 0.0002 Å
b	16.1616 ± 0.0002 Å
c	22.3496 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	5055.56 ± 0.13 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1348
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.2188
Weighted residual factors for all reflections included in the refinement	0.2603
Goodness-of-fit parameter for all reflections included in the refinement	1.167
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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