Crystallography Open Database

Information card for entry 4117875

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Structure parameters

Formula	C29 H15 Cl3 O2 S2
Calculated formula	C29 H15 Cl3 O2 S2
SMILES	C123c4ccccc4C4(c5ccccc15)Oc1c(c5ccc(c6c(O2)ccs6)c3c45)scc1.C(Cl)(Cl)Cl
Title of publication	Polycyclic Aromatic Triptycenes: Oxygen Substitution Cyclization Strategies
Authors of publication	Brett VanVeller; Derek J. Schipper; Timothy M. Swager
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7282 - 7285
a	8.3486 ± 0.0007 Å
b	13.2981 ± 0.0011 Å
c	21.5227 ± 0.0017 Å
α	90°
β	95.245 ± 0.002°
γ	90°
Cell volume	2379.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0335
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
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.	4117875.cif
201982	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.	4117875.cif
178949	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78.	4117875.cif
75001	2013-03-05	cif/ Adding structures of 4117875 via cif-deposit CGI script.	4117875.cif