Crystallography Open Database

Information card for entry 4114234

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Structure parameters

Formula	C18 H18 O2
Calculated formula	C18 H18 O2
SMILES	O=C1[C@@H]2[C@@H]3[C@H]4[C@H]5[C@H]([C@@H]2C(=O)[C@]25[C@@]14[C@@H]1C=C[C@H]2CC1)CC3.O=C1[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]([C@H]2C(=O)[C@@]25[C@]14[C@H]1C=C[C@@H]2CC1)CC3
Title of publication	Hexagonal Columnar Porphyrin Assembly by Unique Trimeric Complexation of a Porphyrin Dimer with π-π Stacking: Remarkable Thermal Behavior in a Solid
Authors of publication	Hidemitsu Uno; Akane Masumoto; Noboru Ono
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12082 - 12083
a	6.572 ± 0.001 Å
b	15.191 ± 0.001 Å
c	12.7036 ± 0.0009 Å
α	90°
β	94.812 ± 0.009°
γ	90°
Cell volume	1263.8 ± 0.2 Å³
Cell temperature	298.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.861
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114234.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114234.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114234.cif
67519	2012-09-27	cif/ Adding structures of 4114234 via cif-deposit CGI script.	4114234.cif