Crystallography Open Database

Information card for entry 8000272

Preview

Coordinates	8000272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9 Cu N3 O6
Calculated formula	C4 H9 Cu N3 O6
Title of publication	Jahn-Teller Effect on Framework Flexibility of Hybrid Organic-Inorganic Perovskites.
Authors of publication	Gui, Di; Ji, Lijun; Muhammad, Azeem; Li, Wei; Cai, Weizhao; Li, Yanchun; Li, Xiaodong; Wu, Xiang; Lu, Peixiang
Journal of publication	The journal of physical chemistry letters
Year of publication	2018
Pages of publication	751 - 755
a	8.4877 ± 0.0003 Å
b	9.0448 ± 0.0004 Å
c	11.3269 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	869.56 ± 0.06 Å³
Cell temperature	150.02 ± 0.02 K
Ambient diffraction temperature	150.02 ± 0.02 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0235
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0665
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8000272.cif
206154	2018-02-04	cif/ Adding structures of 8000272 via cif-deposit CGI script.	8000272.cif