Crystallography Open Database

Information card for entry 1551587

Preview

Coordinates	1551587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H100 B2 Cl2 Mg2 N4 O10
Calculated formula	C82 H100 B2 Cl2 Mg2 N4 O10
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c3c(CN(C)CC[OH][Mg]45[O]3[Mg]3([OH]CCN(C1)C)[OH]CCN(Cc1cc(cc(c1[O]53)CN(C)CC[OH]4)Cl)C)cc(c2)Cl.O=C(C)C.O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O
Title of publication	Crystal Structure of a Dinuclear Magnesium(II) Complex with 4-Chloro-2,6-bis[(2-hydroxyethyl)methylaminomethyl]phenolate
Authors of publication	SAKIYAMA, Hiroshi; TAKAHATA, Saki; KASHIMOTO, Naoki; MITSUHASHI, Ryoji; MIKURIYA, Masahiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	75
a	22.7667 ± 0.0013 Å
b	19.1628 ± 0.0011 Å
c	17.3218 ± 0.001 Å
α	90°
β	96.15 ± 0.001°
γ	90°
Cell volume	7513.6 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1023
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
216197 (current)	2019-06-20	cif/ Adding structures of 1551587 via cif-deposit CGI script.	1551587.cif