Crystallography Open Database

Information card for entry 1508177

Preview

Coordinates	1508177.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6MesDACMaleonitrile
Formula	C28 H30 N4 O2
Calculated formula	C28 H30 N4 O2
SMILES	O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[C@H](C#N)[C@@H]2C#N)c1c(cc(cc1C)C)C
Title of publication	Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents.
Authors of publication	Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	4
Pages of publication	275 - 280
a	15.343 ± 0.0002 Å
b	10.755 ± 0.0002 Å
c	15.6115 ± 0.0003 Å
α	90°
β	101.147 ± 0.001°
γ	90°
Cell volume	2527.52 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0982
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1159
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1508177.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508177.cif
62723	2012-07-09	cif/ Adding structures of 1508177 via cif-deposit CGI script.	1508177.cif