Crystallography Open Database

Information card for entry 4314893

Preview

Coordinates	4314893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H42 N4 O4 Sn
Calculated formula	C58 H42 N4 O4 Sn
SMILES	c12=C(c3ccccc3)c3ccc4C(=c5ccc6[n]5[Sn]5([n]2c(cc1)C(=c1ccc(=C6c2ccccc2)n51)c1ccccc1)(Oc1cc(OC)ccc1)(n34)Oc1cc(OC)ccc1)c1ccccc1
Title of publication	Design and Synthesis of Sn-Porphyrin Based Molecular Gates
Authors of publication	Aurélie Guenet; Ernest Graf; Nathalie Kyritsakas; Mir Wais Hosseini
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1872 - 1883
a	8.1064 ± 0.0015 Å
b	24.374 ± 0.007 Å
c	11.057 ± 0.003 Å
α	90°
β	94.58 ± 0.007°
γ	90°
Cell volume	2177.7 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0898
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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