Crystallography Open Database

Information card for entry 7247167

Preview

Coordinates	7247167.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,4-difluorobenzoate-tin-tetraiodoporphrin
Formula	C65 H43 Cl3 F4 I4 N4 O4 Sn
Calculated formula	C65 H43 Cl3 F4 I4 N4 O4 Sn
Title of publication	Homo- and hetero-halogen interaction based molecular associations in wheel–axle topology derived Sn(iv) porphyrin complexes: an experimental and theoretical analysis
Authors of publication	Siddiqui, Rafia; Rani, Jyoti; Akshita,; Dhamija, Swati; Shivam, Kumar; Kagra, Deepika; Sharma, Purshotam; Venugopalan, P.; Patra, Ranjan
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	35
Pages of publication	4946 - 4959
a	12.5356 ± 0.0003 Å
b	40.7661 ± 0.0008 Å
c	12.4757 ± 0.0003 Å
α	90°
β	102.912 ± 0.002°
γ	90°
Cell volume	6214.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.159
Weighted residual factors for all reflections included in the refinement	0.1658
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286738 (current)	2023-10-06	cif/ Updating files of 7247163, 7247164, 7247165, 7247166, 7247167, 7247168, 7247169 Original log message: Adding full bibliography for 7247163--7247169.cif.	7247167.cif
285574	2023-08-08	cif/ Adding structures of 7247163, 7247164, 7247165, 7247166, 7247167, 7247168, 7247169 via cif-deposit CGI script.	7247167.cif