Crystallography Open Database

Information card for entry 7240348

Preview

Coordinates	7240348.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-bromobenzoate-tin-tetraiodoporphrin
Formula	C58 H32 Br2 I4 N4 O4 Sn
Calculated formula	C58 H32 Br2 I4 N4 O4 Sn
Title of publication	Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.
Authors of publication	Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	20
Pages of publication	11558 - 11566
a	8.8174 ± 0.0005 Å
b	10.8226 ± 0.0008 Å
c	15.236 ± 0.0012 Å
α	99.763 ± 0.007°
β	100.739 ± 0.005°
γ	96.909 ± 0.005°
Cell volume	1390.35 ± 0.18 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	0.0941
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
253997 (current)	2020-07-06	cif/ Updating files of 7240348, 7240349 Original log message: Adding full bibliography for 7240348--7240349.cif.	7240348.cif
250972	2020-04-21	cif/ Adding structures of 7240348, 7240349 via cif-deposit CGI script.	7240348.cif