Crystallography Open Database

Information card for entry 1514894

Preview

Coordinates	1514894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H68 N2 O2
Calculated formula	C76 H68 N2 O2
SMILES	[O-]C(=O)c1n(cc[n+]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.C1CCCCC1
Title of publication	Polymerization of cyclic esters using N-heterocyclic carbene carboxylate catalysts
Authors of publication	Brulé, Emilie; Guérineau, Vincent; Vermaut, Philippe; Prima, Frédéric; Balogh, Janos; Maron, Laurent; Slawin, Alexandra M. Z.; Nolan, Steven P.; Thomas, Christophe M.
Journal of publication	Polymer Chemistry
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	2414
a	18.951 ± 0.004 Å
b	14.595 ± 0.003 Å
c	20.257 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5603 ± 2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.3161
Goodness-of-fit parameter for all reflections included in the refinement	1.319
Diffraction radiation wavelength	0.71075 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.	1514894.cif
110398	2014-04-18	cif/ Adding structures of 1514894 via cif-deposit CGI script.	1514894.cif