Crystallography Open Database

Information card for entry 1515115

Preview

Coordinates	1515115.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DACDiphenylsulfide
Formula	C36 H38 N2 O2 S2
Calculated formula	C36 H38 N2 O2 S2
SMILES	S(C(=N\c1c(cc(cc1C)C)C)/N(C(=O)C(C(=O)Sc1ccccc1)(C)C)c1c(cc(cc1C)C)C)c1ccccc1
Title of publication	Homonuclear bond activation using a stable N,N′-diamidocarbene
Authors of publication	Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	10
Pages of publication	2986
a	11.0307 ± 0.0015 Å
b	12.136 ± 0.0016 Å
c	12.8498 ± 0.0017 Å
α	69.777 ± 0.003°
β	79.796 ± 0.003°
γ	85.828 ± 0.003°
Cell volume	1588.5 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1148
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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.	1515115.cif
110867	2014-04-20	cif/ Adding structures of 1515110, 1515111, 1515112, 1515113, 1515114, 1515115, 1515116 via cif-deposit CGI script.	1515115.cif