Crystallography Open Database

Information card for entry 7233501

Preview

Coordinates	7233501.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenyl-C61-butyric acid methyl ester'
Chemical name	Phenyl-C61-butyric acid methyl ester'
Formula	C72 H14 O2
Calculated formula	C72 H14 O2
SMILES	O(C)C(=O)CCCC1(c2ccccc2)C23C41c1c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%16c%16c%21c(c6c6c(c%22c%23c%24c%25c(c%19%22)c%18c%18c%19c%25c(c2c2c%22c(c%12c9c(c3%22)c18)c%13c(c%192)c%18c%14%17)c%24c4c5c6%23)c%20%21)c7c%10c%16c%11%15
Title of publication	Micro-focused X-ray diffraction characterization of high-quality [6,6]-phenyl-C61-butyric acid methyl ester single crystals without solvent impurities
Authors of publication	Giuseppe Paterna; Anna J. Warren; Jacob Spencer; Gwyndaf Evans; Victoria Garcia Sakai; Jochen Blumberger; Franco Cacialli
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	5619 - 5623
a	13.4731 ± 0.0001 Å
b	15.1376 ± 0.0001 Å
c	19.00509 ± 0.00012 Å
α	90°
β	106.9 ± 0.0007°
γ	90°
Cell volume	3708.7 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1426
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.62 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
217771 (current)	2019-08-28	cif/ Adding structures of 7233501 via cif-deposit CGI script.	7233501.cif