Crystallography Open Database

Information card for entry 7026926

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Structure parameters

Formula	C22 H32 Cl2 N4 O9
Calculated formula	C22 H32 Cl2 N4 O9
SMILES	Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N12CC[NH2+]CCN(CC[NH2+]CC1)Cc1c(Oc3c(C2)cccc3)cccc1
Title of publication	Proton and metal binding by cyclen-based highly rigid cryptands.
Authors of publication	Bazzicalupi, Carla; Bencini, Andrea; Ciattini, Samuele; Denat, Franck; Désogère, Pauline; Goze, Christine; Matera, Irene; Valtancoli, Barbara
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	48
Pages of publication	11643 - 11653
a	12.2267 ± 0.0009 Å
b	13.5562 ± 0.0009 Å
c	15.544 ± 0.001 Å
α	90°
β	95.713 ± 0.007°
γ	90°
Cell volume	2563.6 ± 0.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.1585
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2329
Goodness-of-fit parameter for all reflections included in the refinement	0.906
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7026926.cif
179975	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/69.	7026926.cif
93644	2014-01-13	cif/ Adding structures of 7026925, 7026926, 7026927, 7026928, 7026929 via cif-deposit CGI script.	7026926.cif