Crystallography Open Database

Information card for entry 7214558

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Structure parameters

Formula	C29 H36 N10 O10 S
Calculated formula	C29 H36 N10 O10 S
SMILES	S(=O)(C)C.N(CCNC(=O)Nc1ccc(cc1)N(=O)=O)(CCNC(=O)Nc1ccc(cc1)N(=O)=O)CCNC(=O)Nc1ccc(cc1)N(=O)=O
Title of publication	A supramolecular dual-host based ion-pair induced formation of 1D coordination polymer
Authors of publication	Chutia, Romen; Dey, Sandeep Kumar; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	45
Pages of publication	9641
a	12.6341 ± 0.0008 Å
b	35.035 ± 0.002 Å
c	8.0278 ± 0.0005 Å
α	90°
β	104.375 ± 0.003°
γ	90°
Cell volume	3442.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1497
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.1733
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.273
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7214558.cif
180476	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/45.	7214558.cif
110303	2014-04-18	cif/ Adding structures of 7214558, 7214559 via cif-deposit CGI script.	7214558.cif