Crystallography Open Database

Information card for entry 4036314

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Structure parameters

Common name	3a in manuscript
Formula	C80 H86
Calculated formula	C80 H86
SMILES	C12c3c(C(c4c1cc(c(c4)c1cc(ccc1)C(C)(C)C)c1cc(ccc1)C(C)(C)C)c1c2cc(c(c1)c1cc(ccc1)C(C)(C)C)c1cc(ccc1)C(C)(C)C)cc(c(c3)c1cc(ccc1)C(C)(C)C)c1cc(ccc1)C(C)(C)C
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	22.557 ± 0.003 Å
b	13.1345 ± 0.0018 Å
c	23.298 ± 0.003 Å
α	90°
β	112.701 ± 0.004°
γ	90°
Cell volume	6367.9 ± 1.5 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	0.1498
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036314.cif
234534	2019-11-23	cif/ Adding structures of 4036314, 4036315, 4036316 via cif-deposit CGI script.	4036314.cif