Crystallography Open Database

Information card for entry 4516378

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Coordinates	4516378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H21 N O4
Calculated formula	C10 H21 N O4
Title of publication	Dibutylammonium Hydrogen Oxalate: An Above-Room-Temperature Order‒Disorder Phase Transition Molecular Material
Authors of publication	Khan, Tariq; Tang, Yuanyuan; Sun, Zhihua; Zhang, Shuquan; Asghar, Muhammad Adnan; Chen, Tianliang; Zhao, Sangen; Luo, Junhua
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	11
Pages of publication	5263
a	17.868 ± 0.002 Å
b	5.5508 ± 0.0003 Å
c	14.4018 ± 0.001 Å
α	90°
β	112.102 ± 0.011°
γ	90°
Cell volume	1323.4 ± 0.2 Å³
Cell temperature	330 ± 2 K
Ambient diffraction temperature	330 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1213
Residual factor for significantly intense reflections	0.0833
Weighted residual factors for significantly intense reflections	0.2563
Weighted residual factors for all reflections included in the refinement	0.3008
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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