Crystallography Open Database

Information card for entry 7232121

Preview

Coordinates	7232121.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3,5-Dibromobenzoate-tin-tetraiodoporphrin
Formula	C58 H30 Br4 I4 N4 O4 Sn
Calculated formula	C58 H30 Br4 I4 N4 O4 Sn
Title of publication	Wheel-and-axle topology-driven halogen bonds: formation of ladder, 1D and 2D networks in hexa-coordinated Sn(iv) porphyrins
Authors of publication	Rani, Jyoti; Kaur, Gurkiran; Sushila, Sushila; Diksha, Diksha; Yadav, Rashmi; Kataria, Ramesh; Venugopalan, Paloth; Natarajan, Palani; Chaudhary, Arvind; Patra, Ranjan
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	7
Pages of publication	1150
a	8.8374 ± 0.0007 Å
b	10.7088 ± 0.0006 Å
c	15.0404 ± 0.0011 Å
α	98.727 ± 0.005°
β	101.652 ± 0.006°
γ	96.887 ± 0.006°
Cell volume	1361.15 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1335
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
223651 (current)	2019-11-07	cif/ Updating files of 7232116, 7232117, 7232118, 7232119, 7232120, 7232121, 7232122, 7232123 Original log message: Adding full bibliography for 7232116--7232123.cif.	7232121.cif
212931	2019-01-11	cif/ Adding structures of 7232116, 7232117, 7232118, 7232119, 7232120, 7232121, 7232122, 7232123 via cif-deposit CGI script.	7232121.cif