Crystallography Open Database

Information card for entry 8000270

Preview

Coordinates	8000270.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	8.5544 ± 0.0003 Å
b	9.0497 ± 0.0004 Å
c	11.3717 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	880.34 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0214
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	8000270.cif
206152	2018-02-04	cif/ Adding structures of 8000270 via cif-deposit CGI script.	8000270.cif