Crystallography Open Database

Information card for entry 2108936

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Structure parameters

Formula	C18 H15 F N O3 P
Calculated formula	C18 H15 F N O3 P
SMILES	P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1cc(F)ccc1
Title of publication	Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
Authors of publication	Hasija, Avantika; Som, Shubham; Chopra, Deepak
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	2
a	35.0174 ± 0.0017 Å
b	7.3265 ± 0.0003 Å
c	12.927 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3316.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1569
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
273718 (current)	2022-03-16	cif/ hkl/ Adding structures of 2108930, 2108931, 2108932, 2108933, 2108934, 2108935, 2108936, 2108937, 2108938, 2108939, 2108940, 2108941, 2108942, 2108943 via cif-deposit CGI script.	2108936.cif 2108936.hkl