Crystallography Open Database

Information card for entry 1551382

Preview

Coordinates	1551382.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CP3
Formula	C66 H60 O6
Calculated formula	C66 H60 O6
SMILES	c12ccc3c(c(c4ccc(c5ccc1c3c45)c1ccc3c(c(c4ccc(c5ccc1c3c45)c1ccc3c(c(c4ccc2c2ccc1c3c42)OCCC)OCCC)OCCC)OCCC)OCCC)OCCC
Title of publication	A remarkably strained cyclopyrenylene trimer that undergoes metal-free direct oxygen insertion into the biaryl C‒C σ-bond
Authors of publication	Kurosaki, Ryo; Hayashi, Hironobu; Suzuki, Mitsuhara; Jiang, Julong; Hatanaka, Miho; Aratani, Naoki; Yamada, Hiroko
Journal of publication	Chemical Science
Year of publication	2019
a	8.9771 ± 0.001 Å
b	17.626 ± 0.002 Å
c	17.763 ± 0.002 Å
α	116.517 ± 0.0019°
β	93.784 ± 0.002°
γ	102.495 ± 0.002°
Cell volume	2412.5 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1256
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
215902 (current)	2019-06-13	cif/ Adding structures of 1551382, 1551383 via cif-deposit CGI script.	1551382.cif