Crystallography Open Database

Information card for entry 7056184

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Coordinates	7056184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H94 N8 O20 P6
Calculated formula	C30 H96 N8 O21 P6
Title of publication	Role of crystallization water molecules on hydrogen-bonded structures and dielectric phase transitions in amino trimethylene phosphonic acid-based crystals
Authors of publication	Sun, Yu-Ling; Zheng, Bei-Bei; Zhang, Wen
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	12
Pages of publication	5142 - 5150
a	11.42 ± 0.007 Å
b	11.647 ± 0.007 Å
c	11.79 ± 0.007 Å
α	104.083 ± 0.008°
β	99.682 ± 0.005°
γ	103.12 ± 0.008°
Cell volume	1439.3 ± 1.5 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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 all reflections	0.045
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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