Crystallography Open Database

Information card for entry 7223979

Preview

Coordinates	7223979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 Br2 N4 O2 Sn
Calculated formula	C60 H44 Br2 N4 O2 Sn
SMILES	c1(ccc(C)cc1)C1=c2n3c(=C(c4ccc(cc4)C)c4[n]5c(=C(c6ccc(cc6)C)c6n7[Sn]35(Oc3c(cccc3)Br)([n]3c1ccc3=C(c1ccc(cc1)C)c7cc6)Oc1c(cccc1)Br)cc4)cc2
Title of publication	Selective CO2uptake and vapor adsorption study within Sn(iv) porphyrin crystals
Authors of publication	Wang, S.; Knowles, G. P.; Chaffee, A. L.; Langford, S. J.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1515
a	36.626 ± 0.002 Å
b	36.626 ± 0.002 Å
c	10.4295 ± 0.0008 Å
α	90°
β	90°
γ	120°
Cell volume	12116.4 ± 1.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0753
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
177766 (current)	2016-03-05	cif/ Updating files of 7223978, 7223979, 7223980 Original log message: Adding full bibliography for 7223978--7223980.cif.	7223979.cif
174821	2016-01-23	cif/ Adding structures of 7223978, 7223979, 7223980 via cif-deposit CGI script.	7223979.cif