Crystallography Open Database

Information card for entry 1507674

Preview

Coordinates	1507674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82.45 H64.2 Cl7.74 O6.26
Calculated formula	C82.454 H64.198 Cl7.746 O6.258
Title of publication	Synthesis of oxygen-substituted hexa-peri-hexabenzocoronenes through Ir-catalyzed direct borylation.
Authors of publication	Yamaguchi, Ryuichi; Hiroto, Satoru; Shinokubo, Hiroshi
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	10
Pages of publication	2472 - 2475
a	15.513 ± 0.003 Å
b	13.049 ± 0.002 Å
c	18.801 ± 0.003 Å
α	90°
β	105.283 ± 0.004°
γ	90°
Cell volume	3671.3 ± 1.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
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	0.1123
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2604
Weighted residual factors for all reflections included in the refinement	0.2916
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507674.cif
113490	2014-05-13	cif/ Updating files of 1507674, 1507675, 1507676 Original log message: Adding full bibliography for 1507674--1507676.cif.	1507674.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507674.cif
59775	2012-06-13	cif/ Adding structures of 1507674 via cif-deposit CGI script.	1507674.cif