Crystallography Open Database

Information card for entry 7005100

Preview

Coordinates	7005100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H75 In3 N6 O3
Calculated formula	C63 H75 In3 N6 O3
SMILES	[In]12(O[In]3(O[In]4(O1)[N](=C(C=C(N4c1c(cccc1C)C)C)C)c1c(cccc1C)C)N(C(=CC(=[N]3c1c(cccc1C)C)C)C)c1c(cccc1C)C)[N](=C(C=C(N2c1c(cccc1C)C)C)C)c1c(cccc1C)C
Title of publication	Solid- and solution-state structures of indium 'alkene analogues'.
Authors of publication	Hill, Michael S.; Hitchcock, Peter B.; Pongtavornpinyo, Ruti
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	7
Pages of publication	731 - 733
a	13.9231 ± 0.0003 Å
b	34.7614 ± 0.001 Å
c	14.023 ± 0.0003 Å
α	90°
β	118.272 ± 0.001°
γ	90°
Cell volume	5977.3 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
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
179755 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/51.	7005100.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005100.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005100.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005100.cif