Crystallography Open Database

Information card for entry 1512035

1512034 << 1512035 >> 1512036

Preview

Coordinates	1512035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H42 O2
Calculated formula	C36 H42 O2
SMILES	CCCCCCCCc1cc2ccc3c4c2c(c1)oc1c4c2c(o3)cc(cc2cc1)CCCCCCCC
Title of publication	Synthesis, Properties, and Structures of Functionalizedperi-Xanthenoxanthene
Authors of publication	Lv, Na; Xie, Meilan; Gu, Weibing; Ruan, Huanyang; Qiu, Song; Zhou, Chunshan; Cui, Zheng
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	10
Pages of publication	2382
a	18.314 ± 0.012 Å
b	4.669 ± 0.003 Å
c	16.383 ± 0.011 Å
α	90°
β	92.828 ± 0.011°
γ	90°
Cell volume	1399.2 ± 1.6 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1058
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.2312
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	1512035.cif
87183	2013-07-14	cif/ Adding structures of 1512035, 1512036, 1512037 via cif-deposit CGI script.	1512035.cif