Crystallography Open Database

Information card for entry 4500724

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Structure parameters

Formula	C21 H33 N7 O9 S3
Calculated formula	C21 H33 N7 O9 S3
Title of publication	A C Symmetric Nitrate Complex with a Thiophene-Based Tripodal Receptor.
Authors of publication	Işiklan, Muhammet; Saeed, Musabbir A.; Pramanik, Avijit; Wong, Bryan M.; Fronczek, Frank R.; Hossain, Alamgir
Journal of publication	Crystal growth & design
Year of publication	2011
Journal volume	11
Journal issue	4
Pages of publication	959 - 963
a	9.906 ± 0.003 Å
b	16.193 ± 0.004 Å
c	17.823 ± 0.006 Å
α	90°
β	95.252 ± 0.01°
γ	90°
Cell volume	2846.9 ± 1.5 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1665
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4500724.cif
179538	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 4/50/07.	4500724.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500724.cif
34608	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500724 via cif-deposit CGI script.	4500724.cif