Crystallography Open Database

Information card for entry 1504923

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Structure parameters

Formula	C74 H94
Calculated formula	C74 H94
SMILES	c1c(cccc1c1cc(cc(c1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Iterative synthesis of 1,3,5-polyphenylene dendrons via C-H activation.
Authors of publication	Finke, Aaron D.; Moore, Jeffrey S.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	4851 - 4854
a	15.1083 ± 0.0008 Å
b	16.5046 ± 0.0008 Å
c	16.7776 ± 0.0009 Å
α	81.808 ± 0.003°
β	78.842 ± 0.003°
γ	70.258 ± 0.003°
Cell volume	3849.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1945
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1367
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504923.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504923.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504923.cif
42466	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504923 via cif-deposit CGI script.	1504923.cif