Crystallography Open Database

Information card for entry 1556363

Preview

Coordinates	1556363.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Chisholm 1828
Formula	C52 H70 Mg N2 O4
Calculated formula	C52 H70 Mg N2 O4
SMILES	c1(ccc2=C(c3ccc(n3[Mg]([n]12)(OC(C)(C)C)[O]1CCCC1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C.O1CCCC1.O1CCCC1
Title of publication	Chemistry of magnesium alkyls supported by 1,5,9-trimesityldipyrromethene and 2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-diisopropylphenyl)imino]pent-2-ene. A comparative study
Authors of publication	Chisholm, Malcolm H.; Choojun, Kittisak; Gallucci, Judith C.; Wambua, Pasco M.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	12
Pages of publication	3445
a	18.122 ± 0.0002 Å
b	14.9771 ± 0.0002 Å
c	18.2681 ± 0.0002 Å
α	90°
β	103.969 ± 0.001°
γ	90°
Cell volume	4811.6 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
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	0.1069
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1608
Weighted residual factors for all reflections included in the refinement	0.1876
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
244378 (current)	2019-11-28	cif/ Adding structures of 1556361, 1556362, 1556363, 1556364 via cif-deposit CGI script.	1556363.cif