Crystallography Open Database

Information card for entry 7039549

Preview

Coordinates	7039549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H77 Al2 D6 K2 N4 O2
Calculated formula	C52 H64 Al2 K2 N4 O2
SMILES	[Al]([O]12[K]3([N]([O]3([Al](C)(C)C)[K]1)=C1C[C@@H](C(=C)C)CC[C@]1(Nc1ccccc1)C)[N]2=C1C[C@@H](C(=C)C)CC[C@]1(Nc1ccccc1)C)(C)(C)C.Cc1ccccc1.Cc1ccccc1
Title of publication	Synthesis of novel chiral heterometallic terpene oximates: unusual generation of an aluminium enolate by a cooperative effect.
Authors of publication	Fernández-Millán, María; Temprado, Manuel; Cano, Jesús; Cuenca, Tomás; Mosquera, Marta E. G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	26
Pages of publication	10514 - 10518
a	32.214 ± 0.011 Å
b	11.964 ± 0.008 Å
c	15.575 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	6003 ± 7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1572
Residual factor for significantly intense reflections	0.0998
Weighted residual factors for significantly intense reflections	0.2245
Weighted residual factors for all reflections included in the refinement	0.2563
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation probe	x-ray
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
185352 (current)	2016-08-07	cif/ Updating files of 7039548, 7039549, 7039550, 7039551 Original log message: Adding full bibliography for 7039548--7039551.cif.	7039549.cif
183519	2016-06-16	cif/ Adding structures of 7039548, 7039549, 7039550, 7039551 via cif-deposit CGI script.	7039549.cif