Crystallography Open Database

Information card for entry 1507675

Preview

Coordinates	1507675.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71.63 H53.5 Cl1.25 O4.38
Calculated formula	C71.641 H53.443 Cl1.239 O4.401
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	21.814 ± 0.002 Å
b	21.814 ± 0.002 Å
c	21.814 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	10380.2 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.1431
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.1987
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	0.71069 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.	1507675.cif
113490	2014-05-13	cif/ Updating files of 1507674, 1507675, 1507676 Original log message: Adding full bibliography for 1507674--1507676.cif.	1507675.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507675.cif
59776	2012-06-13	cif/ Adding structures of 1507675 via cif-deposit CGI script.	1507675.cif