Crystallography Open Database

Information card for entry 7704185

Preview

Coordinates	7704185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H41 Mn O4 P2
Calculated formula	C44 H41 Mn O4 P2
SMILES	[Mn]12([P](c3ccccc3)(c3ccccc3)Cc3cc(cc(c3[OH]1)C)C)([P](c1ccccc1)(c1ccccc1)Cc1cc(cc(c1O2)C)C)(C#[O])C#[O]
Title of publication	A hemilabile manganese(I)-phenol complex and its coordination induced O-H bond weakening.
Authors of publication	Kadassery, Karthika J.; Crawley, Matthew R.; MacMillan, Samantha N.; Lacy, David C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	45
Pages of publication	16217 - 16225
a	10.2705 ± 0.0001 Å
b	38.3219 ± 0.0003 Å
c	9.6139 ± 0.0001 Å
α	90°
β	99.199 ± 0.001°
γ	90°
Cell volume	3735.22 ± 0.06 Å³
Cell temperature	253 ± 0.1 K
Ambient diffraction temperature	253 ± 0.1 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	0.0373
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260790 (current)	2021-01-07	cif/ Updating files of 7704185, 7704186 Original log message: Adding full bibliography for 7704185--7704186.cif.	7704185.cif
251120	2020-04-24	cif/ Adding structures of 7704185, 7704186 via cif-deposit CGI script.	7704185.cif