Crystallography Open Database

Information card for entry 7224499

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Coordinates	7224499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H50 N4 O2 Sn
Calculated formula	C62 H50 N4 O2 Sn
SMILES	c1(ccccc1C)O[Sn]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)Oc1ccccc1C
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	36.657 ± 0.003 Å
b	36.657 ± 0.003 Å
c	10.461 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	12174 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0969
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1869
Weighted residual factors for all reflections included in the refinement	0.2084
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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