Crystallography Open Database

Information card for entry 1546113

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Structure parameters

Formula	C24 H18 B F10 N
Calculated formula	C24 H18 B F10 N
SMILES	[N]1([B](CC1c1ccccc1)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)(CC)CC
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	0.0371
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	1546113.cif
196973	2017-05-25	cif/ Adding structures of 1546113, 1546114, 1546115, 1546116 via cif-deposit CGI script.	1546113.cif