Crystallography Open Database

Information card for entry 1566080

Preview

Coordinates	1566080.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Tetrapentylammonium cobalt(II) dicyanamide
Chemical name	[TPnA][Fe(Dca)3]
Formula	C26 H44 Fe N10
Calculated formula	C26 H44 Fe N10
Title of publication	Principles of Melting in Hybrid Organic-Inorganic Perovskite and Polymorphic ABX3 Structures
Authors of publication	Shaw, Bikash Kumar; Bennett, Thomas Douglas; Castillo Blas, Celia; Thorne, Michael Francis; Gómez, María Laura Ríos; Forrest, Thomas; Keen, David A.; Diaz-Lopez, Maria; Chater, Philip A.; McHugh, Lauren Nicole
Journal of publication	Chemical Science
Year of publication	2022
a	13.1007 ± 0.0006 Å
b	11.6128 ± 0.0005 Å
c	20.0929 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	3056.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1566080.cif
272167	2022-01-21	cif/ Adding structures of 1566080, 1566081, 1566082, 1566083 via cif-deposit CGI script.	1566080.cif