Crystallography Open Database

Information card for entry 7716812

Preview

Coordinates	7716812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H14 Cl3 K N2 O
Calculated formula	C4 H14 Cl3 K N2 O
Title of publication	B-site substitution effects on the mechanical properties of halide perovskites [C<sub>4</sub>H<sub>12</sub>N<sub>2</sub>][BCl<sub>3</sub>]·H<sub>2</sub>O (B = NH<sub>4</sub><sup>+</sup>; K<sup>+</sup>).
Authors of publication	Li, Kai; Li, Zhi-Gang; Chen, Yong-Qiang; Li, Wei
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	34
Pages of publication	14451 - 14456
a	6.41538 ± 0.00013 Å
b	12.7348 ± 0.0003 Å
c	12.7219 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1039.36 ± 0.04 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.0964
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294584 (current)	2024-09-06	cif/ Updating files of 7716812 Original log message: Adding full bibliography for 7716812.cif.	7716812.cif
294039	2024-08-08	cif/ Adding structures of 7716812 via cif-deposit CGI script.	7716812.cif