Crystallography Open Database

Information card for entry 1519220

1519219 << 1519220 >> 1519221

Preview

Coordinates	1519220.cif

Structure parameters

Formula	C44 H50 N O10 Re
Calculated formula	C44 H50 N O10 Re
SMILES	[Re]1(C#[O])([N](=Cc2c1cc(OC(=O)CCCCCCCCC)cc2)c1ccc(OC(=O)c2ccc(OC(=O)CCCCCCCCC)cc2)cc1)(C#[O])(C#[O])C#[O]
Title of publication	C44H50NO10Re
Authors of publication	Bruce, Duncan W.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	1999
Pages of publication	740
a	7.732 ± 0.0004 Å
b	9.8233 ± 0.0004 Å
c	56.321 ± 0.002 Å
α	90°
β	92.402 ± 0.001°
γ	90°
Cell volume	4274 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.098
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0575
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519220.cif
135538	2015-05-05	cif/ Adding structures of 1519220 via cif-deposit CGI script.	1519220.cif