Crystallography Open Database

Information card for entry 9015559

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Structure parameters

Formula	C76.588 S48
Calculated formula	C76.59 S48
SMILES	S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.S1SSSSSSS1.c12c3c4c5c6c7c3c3c8c1c1c9c%10c2c2c4c4c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%17c%14c%14c%12c(c%12c%14c%21c%14c%20c%17c%20c(c%21c8c1c1c8c%21c(c%18c%18c%16c%16c%21c%15c%13c%13c%11c2c2c%13c%21c%11c%16c(c8%18)c1c9c%11c%102)c%19%20)c3c%17c7c%14c6%12)c54
Title of publication	Preparation and Crystal Structure of C76(S8)6: A First Step towards the Crystallography of Higher Fullerenes _cod_database_code 1001668
Authors of publication	Michel, R.; Kappes, M.; Adelmann, P.; Roth, G.
Journal of publication	Angewandte Chemie
Year of publication	1994
Journal volume	106
Pages of publication	1742 - 1746
a	10.41 Å
b	20.5 Å
c	19.48 Å
α	90°
β	98.8°
γ	90°
Cell volume	4108.19 Å³
Number of distinct elements	2
Space group number	8
Hermann-Mauguin space group symbol	C 1 m 1
Hall space group symbol	C -2y
Duplicate of	1001668
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292002 (current)	2024-05-23	Inserting missing Z values into entries of range 9	9015559.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9015559.cif
184280	2016-07-07	cif/9/ Marking 756 entries in range 9* as duplicates of other entries in the COD. All entries, containing '_cod_database_code' in their titles, were copied to a separate MySQL table 'duplicates' for comparison of the rest of their titles against the "original" entries. Formulae, both given by authors and calculated, were not compared, since duplicate entries in range 9* do not contain Z values. Command to compare and mark the duplicates: mysql -u root duplicates9 -p -e 'select A.file, B.file from data as A join duplicates as B on A.file = B.duplicateof and replace(replace(replace(A.title, "~", ""), " ", ""), "$-", "") = replace(B.title, " ", "") where A.duplicateof is null' -N \ \| while read -a LINE; \ do \ cat $(cod-locate ${LINE[1]}) <(echo _cod_duplicate_entry ${LINE[0]}) \ \| cif_filter -h $(cod-locate ${LINE[1]}) \ \| sponge $(cod-locate ${LINE[1]}); \ done	9015559.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9015559.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9015559.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9015559.cif