Crystallography Open Database

Information card for entry 7714641

Preview

Coordinates	7714641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H68 I2 Mg2 N4 O8
Calculated formula	C50 H66 I2 Mg2 N4 O8
SMILES	[Mg]123([O](c4c([NH]3c3c(cccc3)C3OCC([N]1=3)(C)C)cccc4)[Mg]13(I)([O]2c2c([NH]1c1c(cccc1)C1OCC([N]3=1)(C)C)cccc2)[O]1CCCC1)[O]1CCCC1.[I-].O1CCCC1.O1CCCC1
Title of publication	Grignard reagents as deprotonation agents for oxazoline-amido-phenolate ligands: structural and catalytic implications with the role of halogen ions.
Authors of publication	Chen, Ming-Tsz; Wu, Pei-Zheng; Liao, Chi-Chung; Hung, Kai-Wei; Shen, Pin-Chi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	2
Pages of publication	738 - 745
a	9.589 ± 0.002 Å
b	13.949 ± 0.003 Å
c	20.58 ± 0.005 Å
α	109.499 ± 0.007°
β	98.51 ± 0.007°
γ	94.697 ± 0.007°
Cell volume	2540.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0827
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1502
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
289515 (current)	2024-02-04	cif/ Updating files of 7714640, 7714641, 7714642 Original log message: Adding full bibliography for 7714640--7714642.cif.	7714641.cif
288170	2023-12-08	cif/ Adding structures of 7714640, 7714641, 7714642 via cif-deposit CGI script.	7714641.cif