Crystallography Open Database

Information card for entry 4027453

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Structure parameters

Formula	C78 H46 O2
Calculated formula	C78 H46 O2
SMILES	c1(C#Cc2c3c(c(O)c4c2C2c5ccccc5C4c4ccccc24)C2c4c(C3c3c2cccc3)cccc4)ccc(cc1)C#Cc1c2c(c(O)c3c1C1c4ccccc4C3c3ccccc13)C1c3c(C2c2c1cccc2)cccc3
Title of publication	Toward Crystalline Molecular Rotors with Linearly Conjugated Diethynyl-Phenylene Rotators and Pentiptycene Stators
Authors of publication	Edgar Escalante-Sánchez; Braulio Rodríguez-Molina; Miguel A. Garcia-Garibay
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7428 - 7434
a	12.13 ± 0.003 Å
b	19.101 ± 0.005 Å
c	14.668 ± 0.004 Å
α	90°
β	99.951 ± 0.003°
γ	90°
Cell volume	3347.4 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0833
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.213
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
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.	4027453.cif
178453	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 4/02/74.	4027453.cif
81535	2013-04-15	cif/ Adding structures of 4027453 via cif-deposit CGI script.	4027453.cif