Crystallography Open Database

Information card for entry 4032009

4032008 << 4032009 >> 4032010

Preview

Coordinates	4032009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88.5 H104.5 Cl1.5 Mg2 N10 O2 S
Calculated formula	C88.5 H104.5 Cl1.5 Mg2 N10 O2 S
SMILES	[Mg]123([OH]C[C@@H](N)[C@H](CC)C)[n]4c5=C(c6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5C)CC)c(c2C)CC)c(c3CC)C)c(c6C)CC)c1c2sc3c(C4=c5[n]6[Mg]78([OH]C[C@@H](N)[C@H](CC)C)n9c(=Cc6c(c5C)CC)c(c(c9=Cc5[n]7c(=Cc6n8c4c(c6CC)C)c(c5C)CC)C)CC)cccc3c2ccc1.C(Cl)(Cl)Cl
Title of publication	A Nonempirical Approach for Direct Determination of the Absolute Configuration of 1,2-Diols and Amino Alcohols Using Mg(II)bisporphyrin.
Authors of publication	Ikbal, Sk Asif; Dhamija, Avinash; Brahma, Sanfaori; Rath, Sankar Prasad
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5440 - 5449
a	13.376 ± 0.002 Å
b	24.659 ± 0.004 Å
c	24.538 ± 0.004 Å
α	90°
β	90.141 ± 0.003°
γ	90°
Cell volume	8094 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.155
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.193
Weighted residual factors for all reflections included in the refinement	0.2391
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
302841 (current)	2025-10-09	Fixing Z values and formulae	4032009.cif
184160	2016-07-04	cif/ Adding structures of 4032009 via cif-deposit CGI script.	4032009.cif