Crystallography Open Database

Information card for entry 4349495

Preview

Coordinates	4349495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H48 Br2 Mg2 N10
Calculated formula	C52 H48 Br2 Mg2 N10
SMILES	Br[Mg]123N4c5c([NH]6[Mg]7([n]8c9C%10N7c7ccccc7[NH]1[C@@]1(CCCc7c1[n]3ccc7)C=%10CCc9ccc8)(Br)[n]1c3[C@@]6(C6=C4c4c(ccc[n]24)CC6)CCCc3ccc1)cccc5.N#CC.C(#N)C.Br[Mg]123N4c5c([NH]6[Mg]7([n]8c9C%10N7c7ccccc7[NH]1[C@]1(CCCc7c1[n]3ccc7)C=%10CCc9ccc8)(Br)[n]1c3[C@]6(C6=C4c4c(ccc[n]24)CC6)CCCc3ccc1)cccc5.N#CC.C(#N)C
Title of publication	Magnesium and aluminum complexes bearing bis(5,6,7-trihydro quinolyl)-fused benzodiazepines for ε-caprolactone polymerization
Authors of publication	Rajendran, Natesan Mannangatti; Xi, Yanxia; Zhang, Wenjuan; Braunstein, Pierre; Liang, Tongling; Sun, Wen-Hua
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	10
Pages of publication	1317
a	17.232 ± 0.003 Å
b	16.286 ± 0.003 Å
c	16.384 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4598 ± 1.4 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
234820 (current)	2019-11-23	cif/ Adding structures of 4349493, 4349494, 4349495, 4349496, 4349497 via cif-deposit CGI script.	4349495.cif