Crystallography Open Database

Information card for entry 7229648

Preview

Coordinates	7229648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Adipic acid
Formula	C6 H10 O4
Calculated formula	C6 H10 O4
SMILES	C(CC(=O)O)CCC(=O)O
Title of publication	An organoferroelasticity driven by molecular conformational change.
Authors of publication	Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	7
Pages of publication	4631 - 4635
a	7.3663 ± 0.0012 Å
b	5.1555 ± 0.0008 Å
c	10.1436 ± 0.0013 Å
α	90°
β	112.329 ± 0.009°
γ	90°
Cell volume	356.34 ± 0.1 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
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	0.0997
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230934 (current)	2019-11-17	cif/ Updating files of 7229648, 7229649 Original log message: Adding full bibliography for 7229648--7229649.cif.	7229648.cif
203967	2017-12-05	cif/ Adding structures of 7229648, 7229649 via cif-deposit CGI script.	7229648.cif