Crystallography Open Database

Information card for entry 1516393

Preview

Coordinates	1516393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H81 N3 O6
Calculated formula	C72 H81 N3 O6
SMILES	c1(c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)O)OCCNC=c1c(ccc2ccccc12)=O)O)C(C)(C)C)OCCNC=c1c(ccc2ccccc12)=O.CC#N
Title of publication	Spectroscopy and microscopy studies of the recognition of amino acids and aggregation of proteins by Zn(II) complex of lower rim naphthylidene conjugate of calix[4]arene.
Authors of publication	Chinta, Jugun Prakash; Acharya, Amitabha; Kumar, Amit; Rao, Chebrolu P.
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	35
Pages of publication	12075 - 12083
a	11.39 ± 0.003 Å
b	12.106 ± 0.002 Å
c	24.799 ± 0.003 Å
α	103.162 ± 0.013°
β	95.459 ± 0.015°
γ	108.054 ± 0.019°
Cell volume	3114.6 ± 1.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1502
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	0.932
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.	1516393.cif
114832	2014-05-29	cif/ Adding structures of 1516393 via cif-deposit CGI script.	1516393.cif