Crystallography Open Database

Information card for entry 4503269

Preview

Coordinates	4503269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H16 N6 O4 S2
Calculated formula	C26 H16 N6 O4 S2
SMILES	s1c(C)cc(c1Nc1c(cc(cc1)C#Cc1cc(c(cc1)Nc1sc(cc1C#N)C)N(=O)=O)N(=O)=O)C#N
Title of publication	Investigation of a Privileged Polymorphic Motif: a Dimeric ROY Derivative.
Authors of publication	Lutker, Katie M.; Tolstyka, Zachary P.; Matzger, Adam J.
Journal of publication	Crystal growth & design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	136 - 139
a	7.7327 ± 0.0012 Å
b	8.1178 ± 0.0013 Å
c	21.309 ± 0.003 Å
α	95.762 ± 0.004°
β	91.092 ± 0.004°
γ	117.525 ± 0.004°
Cell volume	1177 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1115
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1674
Weighted residual factors for all reflections included in the refinement	0.1882
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179563 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503269.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503269.cif
41454	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503269 via cif-deposit CGI script.	4503269.cif