Crystallography Open Database

Information card for entry 4112076

4112075 << 4112076 >> 4112077

Preview

Coordinates	4112076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 Ca2
Calculated formula	C42 H66 Ca2
SMILES	[Ca]123456789%10%11([c]%12([c]1([c]2([c]3([cH]4%12)C(C)C)C(C)C)C(C)C)C(C)C)[CH]12[CH]35[Ca]45%12%13%14%15%16%17%181([c]1([c]4([c]5([c]%17([cH]%121)C(C)C)C(C)C)C(C)C)C(C)C)[CH]63[CH]%11%13[CH]7%14[CH]8%15[CH]9%16[CH]%10%182
Title of publication	Calcium, Strontium, Barium, and Ytterbium Complexes with Cyclooctatetraenyl or Cyclononatetraenyl Ligands1
Authors of publication	Marc D. Walter; Gotthelf Wolmershäuser; Helmut Sitzmann
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17494 - 17503
a	9.6021 ± 0.0008 Å
b	26.5918 ± 0.0015 Å
c	16.0383 ± 0.0011 Å
α	90°
β	101.673 ± 0.009°
γ	90°
Cell volume	4010.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0935
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	0.838
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112076.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112076.cif
63696	2012-08-06	cif/ Adding structures of 4112076 via cif-deposit CGI script.	4112076.cif