Crystallography Open Database

Information card for entry 4036315

Preview

Coordinates	4036315.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3b in manuscript
Formula	C86 H100
Calculated formula	C86 H100
SMILES	C12c3c(C(c4c1cc(c(c4)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1c2cc(c(c1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)cc(c(c3)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.CCCCCC
Title of publication	Synthesis of Triphenylene-Based Triptycenes via Suzuki-Miyaura Cross-Coupling and Subsequent Scholl Reaction.
Authors of publication	Reinhard, Dennis; Rominger, Frank; Mastalerz, Michael
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	18
Pages of publication	9342 - 9348
a	18.7503 ± 0.0015 Å
b	11.6048 ± 0.0009 Å
c	36.709 ± 0.003 Å
α	90°
β	100.131 ± 0.003°
γ	90°
Cell volume	7863.1 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
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	0.1325
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1855
Weighted residual factors for all reflections included in the refinement	0.2244
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
234534 (current)	2019-11-23	cif/ Adding structures of 4036314, 4036315, 4036316 via cif-deposit CGI script.	4036315.cif