Crystallography Open Database

Information card for entry 7215869

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Structure parameters

Formula	C31 H38 Cd N10 O8
Calculated formula	C31 H38 Cd N10 O8
SMILES	[Cd]12([O]=C(O1)C)([O]=C(O2)C)([OH2])([n]1c2c(n(c1)Cc1ccccc1)nc[nH]c2=NOC)[n]1cn(c2nc[nH]c(=NOC)c12)Cc1ccccc1.OC
Title of publication	Crystal engineering with a purine rare tautomer: structures and luminescence properties
Authors of publication	Khanna, Shruti; Verma, Sandeep
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	29
Pages of publication	6680
a	9.8188 ± 0.0012 Å
b	11.2793 ± 0.0013 Å
c	16.186 ± 0.002 Å
α	109.391 ± 0.003°
β	92.323 ± 0.002°
γ	97.053 ± 0.002°
Cell volume	1671.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0478
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.188
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.	7215869.cif
180489	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 7/21/58.	7215869.cif
119411	2014-07-07	cif/ Updating files of 7215866, 7215867, 7215868, 7215869 Original log message: Adding full bibliography for 7215866--7215869.cif.	7215869.cif
113621	2014-05-13	cif/ Adding structures of 7215866, 7215867, 7215868, 7215869 via cif-deposit CGI script.	7215869.cif