Crystallography Open Database

Information card for entry 1506887

Preview

Coordinates	1506887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H80 N8 O12
Calculated formula	C88 H80 N8 O12
SMILES	Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O=C(c1ccccc1)C(=O)c1ccccc1.O=C(c1ccccc1)C(=O)c1ccccc1.c1nccn1Cc1ccc(cc1)Cn1ccnc1.c1nccn1Cc1ccc(cc1)Cn1cncc1
Title of publication	Structure and photoluminescence of a benzil nanocolumn in a C-methylcalix[4]resorcinarene-based framework.
Authors of publication	Ma, Bao-Qing; Vieira Ferreira, Luis F.; Coppens, Philip
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	7
Pages of publication	1087 - 1090
a	14.9262 ± 0.0015 Å
b	15.3584 ± 0.001 Å
c	17.1309 ± 0.0013 Å
α	111.443 ± 0.004°
β	95.318 ± 0.003°
γ	90.261 ± 0.003°
Cell volume	3636.4 ± 0.5 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.0973
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0936
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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.	1506887.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506887.cif
51523	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506887 via cif-deposit CGI script.	1506887.cif