Crystallography Open Database

Information card for entry 1516520

Preview

Coordinates	1516520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Cr F3 N4 O5
Calculated formula	C27 H26 Cr F3 N4 O5
SMILES	CCCCN1c2ccc3c4[n]2[Cr]2([n]5c1ccc1c5c(O2)ccc1)([O]=CN(C)C)(OC(=O)C(F)(F)F)Oc4ccc3
Title of publication	Highly active Cr(iii) catalysts for the reaction of CO2 with epoxides
Authors of publication	Elmas, Sait; Subhani, Muhammad A.; Harrer, Marcus; Leitner, Walter; Sundermeyer, Jörg; Müller, Thomas E.
Journal of publication	Catalysis Science & Technology
Year of publication	2014
Journal volume	4
Journal issue	6
Pages of publication	1652
a	12.2189 ± 0.0009 Å
b	13.6109 ± 0.0009 Å
c	15.9826 ± 0.0011 Å
α	90°
β	102.501 ± 0.005°
γ	90°
Cell volume	2595.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1607
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.1002
Goodness-of-fit parameter for all reflections included in the refinement	0.718
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516520.cif
171492	2015-12-14	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic and _chemical_name_common tags with placeholder values from multiple entries.	1516520.cif
115998	2014-06-06	cif/ Adding structures of 1516520, 1516521 via cif-deposit CGI script.	1516520.cif