Crystallography Open Database

Information card for entry 7125585

Preview

Coordinates	7125585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H49 N4 Na Zn
Calculated formula	C24 H49 N4 Na Zn
SMILES	C1(CCCC([N]1([Na]1[N](C)(C)CC[N]1(C)C)[Zn](c1cccn1C)[C](C)(C)C)(C)C)(C)C
Title of publication	Structurally-defined direct C-magnesiation and C-zincation of N-heterocyclic aromatic compounds using alkali-metal-mediated metallation.
Authors of publication	Conway, Ben; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2007
Journal issue	27
Pages of publication	2864 - 2866
a	10.9318 ± 0.0003 Å
b	14.4362 ± 0.0004 Å
c	17.5664 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2772.22 ± 0.13 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0523
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
244079 (current)	2019-11-28	cif/ Adding structures of 7125583, 7125584, 7125585 via cif-deposit CGI script.	7125585.cif