Crystallography Open Database

Information card for entry 7247166

Preview

Coordinates	7247166.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,6-difluorobenzoate-tin-tetraiodoporphrin
Formula	C59 H31 Cl3 F4 I4 N4 O4 Sn
Calculated formula	C59 H31 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	12.5134 ± 0.0004 Å
b	39.2235 ± 0.0008 Å
c	12.3836 ± 0.0003 Å
α	90°
β	103.376 ± 0.003°
γ	90°
Cell volume	5913.2 ± 0.3 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	0.0656
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1791
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	7247166.cif
285574	2023-08-08	cif/ Adding structures of 7247163, 7247164, 7247165, 7247166, 7247167, 7247168, 7247169 via cif-deposit CGI script.	7247166.cif