Crystallography Open Database

Information card for entry 7112809

Preview

Coordinates	7112809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H46 Fe2 N4 Sn
Calculated formula	C64 H46 Fe2 N4 Sn
SMILES	c12=C(c3ccc4=C(c5ccc6n5[Sn]5(n2c(=C(c2ccc(=C6c6ccccc6)[n]52)c2ccccc2)cc1)([n]34)([c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)c1ccccc1)c1ccccc1
Title of publication	Unexpected fluorescence properties in an axially sigma-bonded ferrocenyl-containing porphyrin.
Authors of publication	Solntsev, Pavlo V.; Sabin, Jared R.; Dammer, Samantha J.; Gerasimchuk, Nikolay N.; Nemykin, Victor N.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6581 - 6583
a	10.7368 ± 0.001 Å
b	11.2881 ± 0.001 Å
c	12.1733 ± 0.0011 Å
α	101.657 ± 0.001°
β	108.082 ± 0.001°
γ	115.058 ± 0.001°
Cell volume	1171.36 ± 0.19 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for all reflections	0.1059
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	0.9889
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112809.cif
112101	2014-04-29	cif/ Adding structures of 7112809 via cif-deposit CGI script.	7112809.cif