Crystallography Open Database

Information card for entry 4512450

Preview

Coordinates	4512450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H23 N O4
Calculated formula	C12 H23 N O4
Title of publication	Hydrogen-Bonded Displacive-Type Ferroelastic Phase Transition in a New Entangled Supramolecular Compound
Authors of publication	Tang, Yuanyuan; Sun, Zhihua; Ji, Chengmin; Li, Lina; Zhang, Shuquan; Chen, Tianliang; Luo, Junhua
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	457
a	16.6386 ± 0.0009 Å
b	19.8615 ± 0.001 Å
c	9.0962 ± 0.0005 Å
α	90°
β	92.422 ± 0.004°
γ	90°
Cell volume	3003.3 ± 0.3 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1059
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1632
Weighted residual factors for all reflections included in the refinement	0.188
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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