Crystallography Open Database

Information card for entry 8000269

Preview

Coordinates	8000269.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	8.5269 ± 0.0003 Å
b	9.0459 ± 0.0004 Å
c	11.3532 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	875.71 ± 0.06 Å³
Cell temperature	240.02 ± 0.02 K
Ambient diffraction temperature	240.02 ± 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	0.0215
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	1.114
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.	8000269.cif
206151	2018-02-04	cif/ Adding structures of 8000269 via cif-deposit CGI script.	8000269.cif