Crystallography Open Database

Information card for entry 4502715

Preview

Coordinates	4502715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H35 Br O2
Calculated formula	C29 H35 Br O2
SMILES	c1(cc(cc(c1)OCc1ccc(cc1)C(C)(C)C)OCc1ccc(cc1)C(C)(C)C)CBr
Title of publication	Two in One: A Fréchet-Type Dendron Manifesting Conformational Duality†
Authors of publication	Stadler, Adrian-Mihail; Brelot, Lydia
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	5
Pages of publication	2285
a	18.503 ± 0.003 Å
b	19.913 ± 0.003 Å
c	14.087 ± 0.002 Å
α	90°
β	94.604 ± 0.004°
γ	90°
Cell volume	5173.6 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.181
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
179558 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27.	4502715.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4502715.cif
36535	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4502715 via cif-deposit CGI script.	4502715.cif