Crystallography Open Database

Information card for entry 7246570

Preview

Coordinates	7246570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N2 O3 P
Calculated formula	C17 H15 N2 O3 P
SMILES	P(=O)(Oc1ccccc1)(Oc1ccccc1)Nc1ncccc1
Title of publication	Competing and directing interactions in new phosphoramide/thiophosphoramide structures: energy considerations and evidence for CH⋯HC contacts and aliphatic–aromatic stacking
Authors of publication	Hosseinpoor, Saeed; Pourayoubi, Mehrdad; Abrishami, Mozhgan; Sobati, Marjan; Karimi Ahmadabad, Fatemeh; Sabbaghi, Fahimeh; Nečas, Marek; Dušek, Michal; Kučeráková, Monika; Kaur, Manpreet
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2557 - 2569
a	9.0129 ± 0.0007 Å
b	10.0163 ± 0.0007 Å
c	10.472 ± 0.0007 Å
α	64.525 ± 0.007°
β	76.954 ± 0.006°
γ	66.104 ± 0.007°
Cell volume	778.78 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
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
283195 (current)	2023-05-05	cif/ Updating files of 7246569, 7246570, 7246571, 7246572, 7246573 Original log message: Adding full bibliography for 7246569--7246573.cif.	7246570.cif
282488	2023-04-07	cif/ Adding structures of 7246569, 7246570, 7246571, 7246572, 7246573 via cif-deposit CGI script.	7246570.cif