Crystallography Open Database

Information card for entry 1515266

Preview

Coordinates	1515266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cd N2
Calculated formula	C18 H36 Cd N2
SMILES	[Cd](N1C(CCCC1(C)C)(C)C)N1C(CCCC1(C)C)(C)C
Title of publication	Opening the black box of mixed-metal TMP metallating reagents: direct cadmation or lithium‒cadmium transmetallation?
Authors of publication	Armstrong, David R.; Kennedy, Alan R.; Mulvey, Robert E.; Parkinson, John A.; Robertson, Stuart D.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	9
Pages of publication	2700
a	11.8651 ± 0.0004 Å
b	11.5596 ± 0.0003 Å
c	15.509 ± 0.0006 Å
α	90°
β	112.201 ± 0.004°
γ	90°
Cell volume	1969.45 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
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	0.042
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0555
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515266.cif
110920	2014-04-20	cif/ Adding structures of 1515266 via cif-deposit CGI script.	1515266.cif