Crystallography Open Database

Information card for entry 1507078

Preview

Coordinates	1507078.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 N3 O3 S
Calculated formula	C18 H15 N3 O3 S0.957
Title of publication	Ruthenium(II) porphyrin-catalyzed amidation of aromatic heterocycles.
Authors of publication	He, Ling; Chan, Philip Wai Hong; Tsui, Wai-Man; Yu, Wing-Yiu; Che, Chi-Ming
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	14
Pages of publication	2405 - 2408
a	11.785 ± 0.002 Å
b	6.113 ± 0.0012 Å
c	25.017 ± 0.005 Å
α	90°
β	101.95 ± 0.03°
γ	90°
Cell volume	1763.2 ± 0.6 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 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	0.0681
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1638
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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.	1507078.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507078.cif
51658	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507078 via cif-deposit CGI script.	1507078.cif