Crystallography Open Database

Information card for entry 7057957

Preview

Coordinates	7057957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N3 O8 P
Calculated formula	C10 H14 N3 O8 P
Title of publication	High-temperature phase transitions, switchable dielectric behaviors and barocaloric effects in three new organic molecule-based crystals
Authors of publication	Li, Rui-Xia; Zhou, Lin; Shi, Ping-Ping; Zheng, Xuan; Gao, Ji-Xing; Ye, Qiong; Fu, Da-Wei
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	1
Pages of publication	154
a	7.4008 ± 0.0015 Å
b	10.413 ± 0.002 Å
c	10.972 ± 0.002 Å
α	109.76 ± 0.03°
β	99.84 ± 0.03°
γ	104.2 ± 0.03°
Cell volume	741 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1173
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2314
Weighted residual factors for all reflections included in the refinement	0.2502
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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