Crystallography Open Database

Information card for entry 7250331

Preview

Coordinates	7250331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 F6 I N5 O2 P
Calculated formula	C14 H15 F6 I N5 O2 P
Title of publication	Hierarchical iodine(i) complexes of nicotinamide
Authors of publication	Mohan, Sharath; Valkonen, Arto; Rissanen, Kari; Ward, Jas S.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	20
Pages of publication	3295 - 3301
a	9.6283 ± 0.0003 Å
b	10.63453 ± 0.00018 Å
c	11.1454 ± 0.0002 Å
α	70.4689 ± 0.0018°
β	67.86 ± 0.002°
γ	80.4421 ± 0.0018°
Cell volume	995.19 ± 0.04 Å³
Cell temperature	119.6 ± 0.6 K
Ambient diffraction temperature	119.6 ± 0.6 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0198
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300715 (current)	2025-07-06	cif/ Updating files of 7250325, 7250326, 7250327, 7250328, 7250329, 7250330, 7250331, 7250332, 7250333, 7250334 Original log message: Adding full bibliography for 7250325--7250334.cif.	7250331.cif
299389	2025-04-25	cif/ Adding structures of 7250325, 7250326, 7250327, 7250328, 7250329, 7250330, 7250331, 7250332, 7250333, 7250334 via cif-deposit CGI script.	7250331.cif