Crystallography Open Database

Information card for entry 2300730

Preview

Coordinates	2300730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 F2 N3 O
Calculated formula	C8 H11 F2 N3 O
Title of publication	Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in <i>Olex2</i>.
Authors of publication	Kleemiss, Florian; Peyerimhoff, Norbert; Bodensteiner, Michael
Journal of publication	Journal of applied crystallography
Year of publication	2024
Journal volume	57
Journal issue	Pt 1
Pages of publication	161 - 174
a	15.0815 ± 0.0004 Å
b	24.6147 ± 0.0006 Å
c	5.0146 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1861.55 ± 0.08 Å³
Cell temperature	120.15 K
Ambient diffraction temperature	120.15 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	0.0541
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	0.9488
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
290340 (current)	2024-03-05	cif/ Updating files of 2300730, 2300731, 2300732, 2300733 Original log message: Adding full bibliography for 2300730--2300733.cif.	2300730.cif
289674	2024-02-05	cif/ Adding structures of 2300730 via cif-deposit CGI script.	2300730.cif