Crystallography Open Database

Information card for entry 4345201

Preview

Coordinates	4345201.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Mn(H4qtp2)Br2]
Formula	C30 H33 Br2 Mn N5 O5
Calculated formula	C28 H30 Br2 Mn N4 O4
SMILES	c1c(C[N]23[Mn]4([n]5ccccc5C3)([n]3ccccc3C[N]4(CC2)Cc2c(O)ccc(O)c2)(Br)Br)c(O)ccc1O
Title of publication	Adding a Second Quinol to a Redox-Responsive MRI Contrast Agent Improves Its Relaxivity Response to H2O2.
Authors of publication	Yu, Meng; Ward, Meghan B.; Franke, Alicja; Ambrose, Stephen L.; Whaley, Zachary L.; Bradford, Thomas Miller; Gorden, John D.; Beyers, Ronald J.; Cattley, Russell C.; Ivanović-Burmazović, Ivana; Schwartz, Dean D.; Goldsmith, Christian R.
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	5
Pages of publication	2812 - 2826
a	9.6411 ± 0.0002 Å
b	21.9027 ± 0.0006 Å
c	15.3507 ± 0.0004 Å
α	90°
β	99.881 ± 0.001°
γ	90°
Cell volume	3193.46 ± 0.14 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
194794 (current)	2017-04-04	cif/ Updating files of 4345200, 4345201, 4345202 Original log message: Adding full bibliography for 4345200--4345202.cif.	4345201.cif
192034	2017-02-14	cif/ Adding structures of 4345200, 4345201, 4345202 via cif-deposit CGI script.	4345201.cif