Crystallography Open Database

Information card for entry 1508058

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Structure parameters

Formula	C52.4 H108 Mn2 N8 Na2
Calculated formula	C52.4 H108 Mn2 N8 Na2
SMILES	C1(C)(C)CCCC(C)(C)N1[Mn](/C=C/C=C/[Mn](N1C(CCCC1(C)C)(C)C)N1C(C)(C)CCCC1(C)C)N1C(C)(C)CCCC1(C)C.[Na]1[N](CC[N]1(C)C)(C)C.[Na]1[N](CC[N]1(C)C)(C)C
Title of publication	Cleave and capture chemistry illustrated through bimetallic-induced fragmentation of tetrahydrofuran.
Authors of publication	Mulvey, Robert E.; Blair, Victoria L.; Clegg, William; Kennedy, Alan R.; Klett, Jan; Russo, Luca
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	7
Pages of publication	588 - 591
a	8.2875 ± 0.0003 Å
b	21.6756 ± 0.0009 Å
c	16.5068 ± 0.0007 Å
α	90°
β	90.465 ± 0.004°
γ	90°
Cell volume	2965.1 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0882
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1318
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1508058.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1508058.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508058.cif
62604	2012-07-09	cif/ Adding structures of 1508058 via cif-deposit CGI script.	1508058.cif