Crystallography Open Database

Information card for entry 7115307

Preview

Coordinates	7115307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28
Calculated formula	C26 H28
SMILES	C12CC3(CC(C1)CC(C3)C2)C(=C)/C=C/c1ccc(cc1)c1ccccc1
Title of publication	Pd-Catalyzed ring-opening cross-coupling of cyclopropenes with aryl iodides
Authors of publication	Hang Zhang; Bo Wang; Kang Wang; Guojun Xie; Changkun Li; Yan Zhang; Jianbo Wang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	8050
a	9.9322 ± 0.0004 Å
b	8.985 ± 0.0003 Å
c	43.0557 ± 0.0019 Å
α	90°
β	91.32 ± 0.004°
γ	90°
Cell volume	3841.3 ± 0.3 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180.15 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	0.0681
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
180267 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/53.	7115307.cif
123854	2014-09-16	cif/ Adding structures of 7115307 via cif-deposit CGI script.	7115307.cif