Crystallography Open Database

Information card for entry 4501271

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Structure parameters

Chemical name	1,3-adamantanedicarboxylic acid 1,7-phenanthroline complex
Formula	C36 H32 N4 O4
Calculated formula	C36 H32 N4 O4
SMILES	O=C(O)C12CC3CC(C1)CC(C3)(C2)C(=O)O.n1cccc2ccc3ncccc3c12.n1cccc2ccc3ncccc3c12
Title of publication	Co-Crystals of 1,3-Adamantanedicarboxylic Acid with N-Oxide and Aza Compounds
Authors of publication	Manjare, Yogesh; Pedireddi, V. R.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	5079
a	8.59 ± 0.03 Å
b	14.65 ± 0.04 Å
c	24.1 ± 0.07 Å
α	90°
β	97.88 ± 0.05°
γ	90°
Cell volume	3004 ± 16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.08
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.238
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
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.	4501271.cif
179543	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 4/50/12.	4501271.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501271.cif
34831	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501267, 4501268, 4501269, 4501270, 4501271 via cif-deposit CGI script.	4501271.cif