Crystallography Open Database

Information card for entry 4505972

Preview

Coordinates	4505972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Cl3 N7 O4 S3
Calculated formula	C27 H38 Cl3 N7 O4 S3
SMILES	S(CCN(CCSc1[nH]c2c([nH+]1)cccc2)CCSc1[nH]c2c([nH+]1)cccc2)c1[nH]c2ccccc2[nH+]1.O.O.O.O.[Cl-].[Cl-].[Cl-]
Title of publication	Cyclic Pentameric Puckered Hybrid Chloride‒Water Cluster [Cl3(H2O)4]3‒in the Hydrophobic Architecture
Authors of publication	Hoque, Md. Najbul; Basu, Arghya; Das, Gopal
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	5
Pages of publication	2153
a	9.9647 ± 0.0002 Å
b	11.1184 ± 0.0003 Å
c	31.762 ± 0.0008 Å
α	90°
β	103.568 ± 0.001°
γ	90°
Cell volume	3420.75 ± 0.14 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0452
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	0.921
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
179595 (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 4/50/59.	4505972.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505972.cif
57451	2012-05-18	cif/ Adding structures of 4505972 via cif-deposit CGI script.	4505972.cif