Crystallography Open Database

Information card for entry 4123300

Preview

Coordinates	4123300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	deb_1_051
Formula	C28 H36 O2
Calculated formula	C28 H36 O2
SMILES	O(c1cc2c(C#Cc3ccc(OCCCCCC)cc3CC2)cc1)CCCCCC
Title of publication	Highly Selective Molybdenum ONO Pincer Complex Initiates the Living Ring-Opening Metathesis Polymerization of Strained Alkynes with Exceptionally Low Polydispersity Indices.
Authors of publication	Bellone, Donatela E.; Bours, Justin; Menke, Elisabeth H.; Fischer, Felix R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	850 - 856
a	22.8625 ± 0.0008 Å
b	6.7348 ± 0.0002 Å
c	15.0755 ± 0.0005 Å
α	90°
β	97.153 ± 0.002°
γ	90°
Cell volume	2303.17 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0331
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123300.cif
130631	2015-02-04	cif/ Updating files of 4123299, 4123300 Original log message: Adding full bibliography for 4123299--4123300.cif.	4123300.cif
129875	2015-01-17	cif/ Adding structures of 4123299, 4123300 via cif-deposit CGI script.	4123300.cif