Crystallography Open Database

Information card for entry 1505967

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Structure parameters

Formula	C27 H20
Calculated formula	C27 H20
SMILES	C1c2cccc3c4cccc5c6cccc7c6c(c45)c(c23)c1c7C(C)(C)C
Title of publication	Synthesis of bowl-shaped polycyclic aromatic hydrocarbons via palladium-catalyzed intramolecular arylation reactions.
Authors of publication	Kim, Daehwan; Petersen, Jeffrey L.; Wang, Kung K.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	11
Pages of publication	2313 - 2316
a	7.704 ± 0.0006 Å
b	20.7495 ± 0.0017 Å
c	11.3041 ± 0.0009 Å
α	90°
β	97.818 ± 0.001°
γ	90°
Cell volume	1790.2 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0757
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505967.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505967.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505967.cif
47891	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505967 via cif-deposit CGI script.	1505967.cif