Crystallography Open Database

Information card for entry 4100157

Preview

Coordinates	4100157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H98 B2 Mn2 N8 O5
Calculated formula	C77 H98 B2 Mn2 N8 O5
SMILES	[Mn]123456[Mn]78(O1)(O2)([N]1(CC[N]23CC[N]4(CC[N]5(CC2)C)C)CC[N]7(CC[N]8(CC1)C)C)OC(=[O]6)C1CC([N+](=O)C1(C)C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	12.6006 ± 0.0004 Å
b	13.6769 ± 0.0006 Å
c	23.4457 ± 0.0008 Å
α	73.87 ± 0.01°
β	84.33 ± 0.01°
γ	65.24 ± 0.01°
Cell volume	3524 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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