Crystallography Open Database

Information card for entry 4516377

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Coordinates	4516377.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	5.5144 ± 0.0003 Å
b	9.452 ± 0.0005 Å
c	13.404 ± 0.0005 Å
α	74.239 ± 0.004°
β	84.747 ± 0.004°
γ	81.205 ± 0.004°
Cell volume	663.55 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0563
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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