Crystallography Open Database

Information card for entry 4512533

Preview

Coordinates	4512533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H32 N20 O7 S3
Calculated formula	C44 H32 N20 O7 S3
SMILES	c1(ccc(cc1)c1nc(nc(n1)N)N)C(=C(c1ccc(cc1)c1nc(nc(n1)N)N)\c1ccc(cc1)c1nc(nc(n1)N)N)\c1ccc(cc1)c1nc(nc(n1)N)N.CS(C)=O.CS(C)=O.CS(C)=O.O
Title of publication	Fluorescent Hydrogen-Bonded Organic Framework for Sensing of Aromatic Compounds
Authors of publication	Sun, Zhiyong; Li, Yangxue; Chen, Li; Jing, Xiabin; Xie, Zhigang
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	542
a	9.4293 ± 0.0019 Å
b	14.566 ± 0.003 Å
c	20.591 ± 0.004 Å
α	74.05 ± 0.03°
β	84.79 ± 0.03°
γ	87.1 ± 0.03°
Cell volume	2707 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1605
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.226
Weighted residual factors for all reflections included in the refinement	0.2608
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512533.cif
132769	2015-03-04	cif/ Updating files of 4512533 Original log message: Adding full bibliography for 4512533.cif.	4512533.cif
129719	2015-01-17	cif/ Adding structures of 4512533 via cif-deposit CGI script.	4512533.cif