Crystallography Open Database

Information card for entry 7100957

Preview

Coordinates	7100957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C107 H105 B Cu Fe N9 O5
Calculated formula	C107 H105 B Cu Fe N9 O5
SMILES	[Cu]1234O[Fe]567N8C9=C(c%10c(NC(=O)c%11ccc([n]1c%11)C[N]4(Cc1[n]2cc(cc1)C)Cc1[n]3cc(cc1)C)cccc%10)C1=[N]7C(=C(C2N6C(C(=C3[N]5=C(C(=C8C=C9)c4c(cc(cc4C)C)C)C=C3)c3c(cc(cc3C)C)C)=CC=2)c2c(cc(cc2C)C)C)C=C1.O=C(C)C.O=C(C)C.O=C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Selective Formation of a Stable mu-Peroxo Ferric Heme-CuII Complex from the Corresponding mu-Oxo FeIII-CuII Species with Hydrogen Peroxide
Authors of publication	Yoshinori Naruta; Takefumi Chishiro; Yuichi Shimazaki; Fumito Tani
Journal of publication	Chemical Communications
Year of publication	2005
a	13.035 ± 0.006 Å
b	14.36 ± 0.006 Å
c	25.42 ± 0.01 Å
α	75.13 ± 0.03°
β	89.45 ± 0.04°
γ	83.78 ± 0.04°
Cell volume	4571 ± 3 Å³
Cell temperature	133.2 K
Number of distinct elements	7
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7100957.html