Crystallography Open Database

Information card for entry 1503953

Preview

Coordinates	1503953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H66 Cl6 N8 O3 Zn
Calculated formula	C86 H66 Cl6 N8 O3 Zn
SMILES	c12=C3c4ccc5=C6c7ccc8C(=c9ccc%10C=c(cc1)n2[Zn]([n]9%10)(n78)([n]45)[n]1cc(ccc1)CCCOc1c(cc(c(c61)OCCCc1cccnc1)CC=C)CC=C)c1c(c2ccc(c4ccc5ccc6ccc(c7ccc(c8c3cccc8)cc7)nc6c5n4)cc2)cccc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
Title of publication	Toward generic models of hemoproteins.
Authors of publication	Lo, Mamadou; Mahajan, Dinesh; Wytko, Jennifer A.; Boudon, Corinne; Weiss, Jean
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	12
Pages of publication	2487 - 2490
a	12.7416 ± 0.0003 Å
b	13.0016 ± 0.0003 Å
c	23.9379 ± 0.0007 Å
α	77.838 ± 0.001°
β	86.008 ± 0.001°
γ	69.139 ± 0.002°
Cell volume	3622.39 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1333
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.2002
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503953.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503953.cif
39211	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503953 via cif-deposit CGI script.	1503953.cif