Crystallography Open Database

Information card for entry 4026818

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Structure parameters

Formula	C26 H28
Calculated formula	C26 H28
SMILES	C1CCCCCCCCCc2ccc3ccc4ccc1c1ccc2c3c41
Title of publication	Synthesis, Crystal Structure, and Resolution of [10](1,6)Pyrenophane: An Inherently Chiral [n]Cyclophane
Authors of publication	Yixi Yang; Michael R. Mannion; Louise N. Dawe; Christina M. Kraml; Robert A. Pascal; Graham J. Bodwell
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	57 - 67
a	9.799 ± 0.005 Å
b	34.783 ± 0.016 Å
c	13.065 ± 0.007 Å
α	90°
β	124.708 ± 0.012°
γ	90°
Cell volume	3661 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	2
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	0.1324
Residual factor for significantly intense reflections	0.124
Weighted residual factors for significantly intense reflections	0.35
Weighted residual factors for all reflections included in the refinement	0.3563
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026818.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026818.cif
80872	2013-04-11	cif/ Adding structures of 4026818 via cif-deposit CGI script.	4026818.cif