Crystallography Open Database

Information card for entry 1546114

Preview

Structure parameters

Formula	C24 H18 B F10 N
Calculated formula	C24 H18 B F10 N
Title of publication	Validation of experimental charge-density refinement strategies: when do we overfit?
Authors of publication	Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	4
a	22.206 ± 0.003 Å
b	22.206 ± 0.003 Å
c	8.692 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4286.1 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0183
Weighted residual factors for all reflections included in the refinement	0.0157
RFsqd	0.0117
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546114.cif
196973	2017-05-25	cif/ Adding structures of 1546113, 1546114, 1546115, 1546116 via cif-deposit CGI script.	1546114.cif