Crystallography Open Database

Information card for entry 4027616

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Structure parameters

Formula	C24 H18 O2
Calculated formula	C24 H18 O2
SMILES	O=C(c1ccc2C3c4ccccc4C(c2c1)c1c3ccc(c1)C(=O)C)C
Title of publication	Synthesis, Structures, and Solid State Self-Assemblies of Formyl and Acetyl Substituted Triptycenes and Their Derivatives
Authors of publication	Peng-Fei Li; Chuan-Feng Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9250 - 9259
a	8.139 ± 0.002 Å
b	18.435 ± 0.005 Å
c	11.81 ± 0.004 Å
α	90°
β	95.955 ± 0.005°
γ	90°
Cell volume	1762.4 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0828
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.204
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027616.cif
178455	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 4/02/76.	4027616.cif
81701	2013-04-16	cif/ Adding structures of 4027616 via cif-deposit CGI script.	4027616.cif